(3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C32H37N3O7S — CID 137390341

About (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137390341) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 137390341
• Molecular Formula: C32H37N3O7S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@H]2[C@H](C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2[C@H]2CCCCC2NS(C)(=O)=O)c(OC)c1
• InChI: InChI=1S/C32H37N3O7S/c1-40-22-17-18-25(28(19-22)41-2)30-29(31(36)33-42-20-21-11-5-4-6-12-21)23-13-7-8-14-24(23)32(37)35(30)27-16-10-9-15-26(27)34-43(3,38)39/h4-8,11-14,17-19,26-27,29-30,34H,9-10,15-16,20H2,1-3H3,(H,33,36)/t26?,27-,29+,30-/m0/s1
• InChIKey: AWFBNKMYAOLQKW-OUSPQMQKSA-N
• XLogP: 4.09
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 137390341) is (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2[C@H]2CCCCC2NS(C)(=O)=O)c(OC)c1.

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

The InChIKey is AWFBNKMYAOLQKW-OUSPQMQKSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-40-22-17-18-25(28(19-22)41-2)30-29(31(36)33-42-20-21-11-5-4-6-12-21)23-13-7-8-14-24(23)32(37)35(30)27-16-10-9-15-26(27)34-43(3,38)39/h4-8,11-14,17-19,26-27,29-30,34H,9-10,15-16,20H2,1-3H3,(H,33,36)/t26?,27-,29+,30-/m0/s1.

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

(3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 607.73 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137390341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).