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

C31H29Cl2N7O8S — CID 118358296

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

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118358296) has the molecular formula C31H29Cl2N7O8S and a molecular weight of 730.59 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118358296
• Molecular Formula: C31H29Cl2N7O8S
• Molecular Weight: 730.59 g/mol
• Exact Mass: 729.12
• IUPAC Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(O)c(C(=O)N=O)c2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H29Cl2N7O8S/c32-18-10-11-21(23(33)14-18)28-27(30(43)37-48-15-17-9-12-26(41)22(13-17)29(42)36-45)19-5-1-2-6-20(19)31(44)40(28)25-8-4-3-7-24(25)38-49(46,47)16-35-39-34/h1-2,5-6,9-14,24-25,27-28,38,41H,3-4,7-8,15-16H2,(H,37,43)/t24-,25-,27+,28-/m0/s1
• InChIKey: MFXLIHDWDZFTGT-KWNVVKLJSA-N
• XLogP: 5.63
• TPSA: 220.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118358296) is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(O)c(C(=O)N=O)c2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is MFXLIHDWDZFTGT-KWNVVKLJSA-N. The full InChI is InChI=1S/C31H29Cl2N7O8S/c32-18-10-11-21(23(33)14-18)28-27(30(43)37-48-15-17-9-12-26(41)22(13-17)29(42)36-45)19-5-1-2-6-20(19)31(44)40(28)25-8-4-3-7-24(25)38-49(46,47)16-35-39-34/h1-2,5-6,9-14,24-25,27-28,38,41H,3-4,7-8,15-16H2,(H,37,43)/t24-,25-,27+,28-/m0/s1.

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

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 730.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(oxocarbamoyl)phenyl]methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118358296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).