(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C32H33Cl2N7O4S — CID 59478834

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478834) has the molecular formula C32H33Cl2N7O4S and a molecular weight of 682.63 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478834
• Molecular Formula: C32H33Cl2N7O4S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 681.17
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-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(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H33Cl2N7O4S/c1-18(19-11-13-20(14-12-19)30-36-39-40-37-30)35-31(42)28-22-7-3-4-8-23(22)32(43)41(29(28)24-16-15-21(33)17-25(24)34)27-10-6-5-9-26(27)38-46(2,44)45/h3-4,7-8,11-18,26-29,38H,5-6,9-10H2,1-2H3,(H,35,42)(H,36,37,39,40)/t18?,26-,27-,28+,29-/m0/s1
• InChIKey: RHYAJJIHVHFTLU-OOGZWPPSSA-N
• XLogP: 5.19
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 59478834) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-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(-c2nn[nH]n2)cc1.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is RHYAJJIHVHFTLU-OOGZWPPSSA-N. The full InChI is InChI=1S/C32H33Cl2N7O4S/c1-18(19-11-13-20(14-12-19)30-36-39-40-37-30)35-31(42)28-22-7-3-4-8-23(22)32(43)41(29(28)24-16-15-21(33)17-25(24)34)27-10-6-5-9-26(27)38-46(2,44)45/h3-4,7-8,11-18,26-29,38H,5-6,9-10H2,1-2H3,(H,35,42)(H,36,37,39,40)/t18?,26-,27-,28+,29-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 682.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).