ChemSpider 2D Image | N-[(3R)-1-{7-(2-Butyn-1-yl)-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}-3-piperidinyl]acetamide | C27H30N8O3

N-[(3R)-1-{7-(2-Butyn-1-yl)-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}-3-piperidinyl]acetamide

  • Molecular FormulaC27H30N8O3
  • Average mass514.579 Da
  • Monoisotopic mass514.244080 Da
  • ChemSpider ID59005242

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acetamide, N-[(3R)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]- [ACD/Index Name]
N-[(3R)-1-{7-(2-Butin-1-yl)-3-methyl-1-[(4-methyl-2-chinazolinyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}-3-piperidinyl]acetamid [German] [ACD/IUPAC Name]
N-[(3R)-1-{7-(2-Butyn-1-yl)-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}-3-piperidinyl]acetamide [ACD/IUPAC Name]
N-[(3R)-1-{7-(2-Butyn-1-yl)-3-méthyl-1-[(4-méthyl-2-quinazolinyl)méthyl]-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl}-3-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
1803079-49-3 [RN]
Linagliptin Acetamide
Unii-Z82X63Q1Z5

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 144.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.28
ACD/KOC (pH 5.5): 390.18
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.32
ACD/KOC (pH 7.4): 390.63
Polar Surface Area: 117 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 374.4±7.0 cm3

Click to predict properties on the Chemicalize site


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