ChemSpider 2D Image | (5S,6R,7R)-5-(1,3-Benzodioxol-5-yl)-2-butyl-7-{2-[(2S)-2-carboxypropyl]-4-methoxyphenyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid | C31H33NO7

(5S,6R,7R)-5-(1,3-Benzodioxol-5-yl)-2-butyl-7-{2-[(2S)-2-carboxypropyl]-4-methoxyphenyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

  • Molecular FormulaC31H33NO7
  • Average mass531.596 Da
  • Monoisotopic mass531.225708 Da
  • ChemSpider ID161679

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5S,6R,7R)-5-(1,3-Benzodioxol-5-yl)-2-butyl-7-{2-[(2S)-2-carboxypropyl]-4-methoxyphenyl}-6,7-dihydro-5H-cyclopenta[b]pyridin-6-carbonsäure [German] [ACD/IUPAC Name]
(5S,6R,7R)-5-(1,3-Benzodioxol-5-yl)-2-butyl-7-{2-[(2S)-2-carboxypropyl]-4-methoxyphenyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid [ACD/IUPAC Name]
198279-45-7 [RN]
5H-Cyclopenta(b)pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-(2-((2S)-2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-, (5S,6R,7R)-
5H-Cyclopenta[b]pyridine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-, (5S,6R,7R)- [ACD/Index Name]
Acide (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-{2-[(2S)-2-carboxypropyl]-4-méthoxyphényl}-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylique [French] [ACD/IUPAC Name]
(5S,6R,7R)-5-(Benzo[d][1,3]dioxol-5-yl)-2-butyl-7-(2-((S)-2-carboxypropyl)-4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
(5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((S)-2-carboxy-propyl)-4-methoxy-phenyl]-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
224448-58-2 [RN]
CHEMBL305576
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

J-104132 [DBID]
N71Z6M3T0I [DBID]
L 753037 [DBID]
UNII:N71Z6M3T0I [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 705.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.7±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 18.40
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 414.2±3.0 cm3

Click to predict properties on the Chemicalize site


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