(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H30Cl2N4O5S — CID 59478207

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478207) has the molecular formula C29H30Cl2N4O5S and a molecular weight of 617.56 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478207
• Molecular Formula: C29H30Cl2N4O5S
• Molecular Weight: 617.56 g/mol
• Exact Mass: 616.13
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2cc[n+]([O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H30Cl2N4O5S/c1-41(39,40)33-24-8-4-5-9-25(24)35-27(22-11-10-19(30)16-23(22)31)26(20-6-2-3-7-21(20)29(35)37)28(36)32-17-18-12-14-34(38)15-13-18/h2-3,6-7,10-16,24-27,33H,4-5,8-9,17H2,1H3,(H,32,36)/t24-,25-,26+,27-/m0/s1
• InChIKey: MQJWVLYPQSFXRT-NFGXINMFSA-N
• XLogP: 4.08
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59478207) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2cc[n+]([O-])cc2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MQJWVLYPQSFXRT-NFGXINMFSA-N. The full InChI is InChI=1S/C29H30Cl2N4O5S/c1-41(39,40)33-24-8-4-5-9-25(24)35-27(22-11-10-19(30)16-23(22)31)26(20-6-2-3-7-21(20)29(35)37)28(36)32-17-18-12-14-34(38)15-13-18/h2-3,6-7,10-16,24-27,33H,4-5,8-9,17H2,1H3,(H,32,36)/t24-,25-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 617.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).