ChemSpider 2D Image | 7-Chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]-3-isoquinolinecarboxamide | C26H29ClN6O3S

7-Chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]-3-isoquinolinecarboxamide

  • Molecular FormulaC26H29ClN6O3S
  • Average mass541.065 Da
  • Monoisotopic mass540.171021 Da
  • ChemSpider ID24646291

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-Isoquinolinecarboxamide, 7-chloro-N-[(1S,2R,4S)-2-[[(5,6-dihydro-5-methyl-4H-pyrrolo[3,4-d]thiazol-2-yl)carbonyl]amino]-4-[(dimethylamino)carbonyl]cyclohexyl]- [ACD/Index Name]
7-Chlor-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
7-Chloro-N-[(1S,2R,4S)-4-(diméthylcarbamoyl)-2-{[(5-méthyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
7-Chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]-3-isoquinolinecarboxamide [ACD/IUPAC Name]
7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-D][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide

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: 1.682
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 21.58
ACD/KOC (pH 5.5): 290.19
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.27
ACD/KOC (pH 7.4): 380.13
Polar Surface Area: 136 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 379.4±5.0 cm3

Click to predict properties on the Chemicalize site


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