(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid

C30H29Cl2N5O6S — CID 118358130

About (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 118358130) has the molecular formula C30H29Cl2N5O6S and a molecular weight of 658.56 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 118358130
• Molecular Formula: C30H29Cl2N5O6S
• Molecular Weight: 658.56 g/mol
• Exact Mass: 657.12
• IUPAC Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc(OCc3ccccc3)cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H29Cl2N5O6S/c31-19-10-12-22(24(32)14-19)28-27(30(39)40)23-15-20(43-16-18-6-2-1-3-7-18)11-13-21(23)29(38)37(28)26-9-5-4-8-25(26)35-44(41,42)17-34-36-33/h1-3,6-7,10-15,25-28,35H,4-5,8-9,16-17H2,(H,39,40)/t25-,26-,27+,28-/m0/s1
• InChIKey: FMMYXQZYJJQPQZ-BPXGVECKSA-N
• XLogP: 6.44
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': '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)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid (CID 118358130) is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid is [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc(OCc3ccccc3)cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is FMMYXQZYJJQPQZ-BPXGVECKSA-N. The full InChI is InChI=1S/C30H29Cl2N5O6S/c31-19-10-12-22(24(32)14-19)28-27(30(39)40)23-15-20(43-16-18-6-2-1-3-7-18)11-13-21(23)29(38)37(28)26-9-5-4-8-25(26)35-44(41,42)17-34-36-33/h1-3,6-7,10-15,25-28,35H,4-5,8-9,16-17H2,(H,39,40)/t25-,26-,27+,28-/m0/s1.

What are the key properties of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid?

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 658.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-6-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 118358130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).