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

C34H39Cl2N3O8S — CID 137389887

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

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137389887) has the molecular formula C34H39Cl2N3O8S and a molecular weight of 720.67 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 137389887
• Molecular Formula: C34H39Cl2N3O8S
• Molecular Weight: 720.67 g/mol
• Exact Mass: 719.18
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(OCCCC(O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H39Cl2N3O8S/c1-48(44,45)38-28-9-4-5-10-29(28)39-32(26-17-14-22(35)19-27(26)36)31(24-7-2-3-8-25(24)34(39)43)33(42)37-47-20-21-12-15-23(16-13-21)46-18-6-11-30(40)41/h2-3,7-8,12-17,19,28-32,38,40-41H,4-6,9-11,18,20H2,1H3,(H,37,42)/t28-,29-,31+,32-/m0/s1
• InChIKey: SNGKYMQOIJJSJG-HCZUIKNCSA-N
• XLogP: 4.85
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 137389887) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(OCCCC(O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is SNGKYMQOIJJSJG-HCZUIKNCSA-N. The full InChI is InChI=1S/C34H39Cl2N3O8S/c1-48(44,45)38-28-9-4-5-10-29(28)39-32(26-17-14-22(35)19-27(26)36)31(24-7-2-3-8-25(24)34(39)43)33(42)37-47-20-21-12-15-23(16-13-21)46-18-6-11-30(40)41/h2-3,7-8,12-17,19,28-32,38,40-41H,4-6,9-11,18,20H2,1H3,(H,37,42)/t28-,29-,31+,32-/m0/s1.

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

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 720.67 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[4-(4,4-dihydroxybutoxy)phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137389887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).