(3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H36Cl2N4O4S — CID 130193284

About (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 130193284) has the molecular formula C32H36Cl2N4O4S and a molecular weight of 643.64 g/mol. Its IUPAC name is (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 130193284
• Molecular Formula: C32H36Cl2N4O4S
• Molecular Weight: 643.64 g/mol
• Exact Mass: 642.18
• IUPAC Name: (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(CN)cc1
• InChI: InChI=1S/C32H36Cl2N4O4S/c1-19(21-13-11-20(18-35)12-14-21)36-31(39)29-23-7-3-4-8-24(23)32(40)38(30(29)25-16-15-22(33)17-26(25)34)28-10-6-5-9-27(28)37-43(2,41)42/h3-4,7-8,11-17,19,27-30,37H,5-6,9-10,18,35H2,1-2H3,(H,36,39)/t19?,27-,28-,29+,30-/m0/s1
• InChIKey: IVKWXOBMOAVCOV-VTVMLYNNSA-N
• XLogP: 5.47
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 130193284) is (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(CN)cc1.

What is the InChIKey of (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is IVKWXOBMOAVCOV-VTVMLYNNSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4S/c1-19(21-13-11-20(18-35)12-14-21)36-31(39)29-23-7-3-4-8-24(23)32(40)38(30(29)25-16-15-22(33)17-26(25)34)28-10-6-5-9-27(28)37-43(2,41)42/h3-4,7-8,11-17,19,27-30,37H,5-6,9-10,18,35H2,1-2H3,(H,36,39)/t19?,27-,28-,29+,30-/m0/s1.

What are the key properties of (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 643.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 130193284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).