ChemSpider 2D Image | N-[5-({4-[(5-{[2-(4-Hydroxy-1-piperidinyl)ethyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]phenyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-3-isoquinolinecarboxamide | C36H38N8O5

N-[5-({4-[(5-{[2-(4-Hydroxy-1-piperidinyl)ethyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]phenyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-3-isoquinolinecarboxamide

  • Molecular FormulaC36H38N8O5
  • Average mass662.737 Da
  • Monoisotopic mass662.296509 Da
  • ChemSpider ID9333227

More details:

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

3-Isoquinolinecarboxamide, N-[5-[[[4-[[[5-[[[2-(4-hydroxy-1-piperidinyl)ethyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]phenyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]- [ACD/Index Name]
N-[5-({4-[(5-{[2-(4-Hydroxy-1-piperidinyl)ethyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]phenyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-[5-({4-[(5-{[2-(4-Hydroxy-1-pipéridinyl)éthyl]carbamoyl}-1-méthyl-1H-pyrrol-3-yl)carbamoyl]phényl}carbamoyl)-1-méthyl-1H-pyrrol-3-yl]-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[5-({4-[(5-{[2-(4-Hydroxy-1-piperidinyl)ethyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]phenyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-3-isoquinolinecarboxamide [ACD/IUPAC Name]
N-[5-({4-[(5-{[2-(4-hydroxypiperidin-1-yl)ethyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]phenyl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]isoquinoline-3-carboxamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL364851/
Isoquinoline-3-carboxylic acid [5-(4-{5-[2-(4-hydroxy-piperidin-1-yl)-ethylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-phenylcarbamoyl)-1-methyl-1H-pyrrol-3-yl]-amide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 787.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.1±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 184.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 23.63
Polar Surface Area: 163 Å2
Polarizability: 73.0±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 480.1±7.0 cm3

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