(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H33ClN4O5S — CID 70850024

About (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 70850024) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 70850024
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1cccnc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H33ClN4O5S/c1-40-26-12-7-17-32-24(26)18-33-29(36)27-21-8-3-4-9-22(21)30(37)35(28(27)19-13-15-20(31)16-14-19)25-11-6-5-10-23(25)34-41(2,38)39/h3-4,7-9,12-17,23,25,27-28,34H,5-6,10-11,18H2,1-2H3,(H,33,36)/t23-,25?,27+,28-/m0/s1
• InChIKey: GORDODNTZLEZCS-GEQJBROBSA-N
• XLogP: 4.20
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 70850024) is (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cccnc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is GORDODNTZLEZCS-GEQJBROBSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-40-26-12-7-17-32-24(26)18-33-29(36)27-21-8-3-4-9-22(21)30(37)35(28(27)19-13-15-20(31)16-14-19)25-11-6-5-10-23(25)34-41(2,38)39/h3-4,7-9,12-17,23,25,27-28,34H,5-6,10-11,18H2,1-2H3,(H,33,36)/t23-,25?,27+,28-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 597.14 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-N-[(3-methoxy-2-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 70850024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).