(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H35ClN4O6S — CID 118358244

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118358244) has the molecular formula C30H35ClN4O6S and a molecular weight of 615.15 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118358244
• Molecular Formula: C30H35ClN4O6S
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.20
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC1=[N+]([O-])C(CCONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)C=C1
• InChI: InChI=1S/C30H35ClN4O6S/c1-19-11-16-22(35(19)38)17-18-41-32-29(36)27-23-7-3-4-8-24(23)30(37)34(28(27)20-12-14-21(31)15-13-20)26-10-6-5-9-25(26)33-42(2,39)40/h3-4,7-8,11-16,22,25-28,33H,5-6,9-10,17-18H2,1-2H3,(H,32,36)/t22?,25-,26-,27+,28-/m0/s1
• InChIKey: KZQDZCVNPDGLCH-BRZBHQBDSA-N
• XLogP: 3.83
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118358244) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC1=[N+]([O-])C(CCONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)C=C1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is KZQDZCVNPDGLCH-BRZBHQBDSA-N. The full InChI is InChI=1S/C30H35ClN4O6S/c1-19-11-16-22(35(19)38)17-18-41-32-29(36)27-23-7-3-4-8-24(23)30(37)34(28(27)20-12-14-21(31)15-13-20)26-10-6-5-9-25(26)33-42(2,39)40/h3-4,7-8,11-16,22,25-28,33H,5-6,9-10,17-18H2,1-2H3,(H,32,36)/t22?,25-,26-,27+,28-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 615.15 g/mol, XLogP of 3.83, 9 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-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118358244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).