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

C23H23Cl2N5O5S — CID 118358293

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

(3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 118358293) has the molecular formula C23H23Cl2N5O5S and a molecular weight of 552.44 g/mol. Its IUPAC name is (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 118358293
• Molecular Formula: C23H23Cl2N5O5S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.08
• IUPAC Name: (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: [N-]=[N+]=NCS(=O)(=O)N[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H23Cl2N5O5S/c24-13-9-10-16(17(25)11-13)21-20(23(32)33)14-5-1-2-6-15(14)22(31)30(21)19-8-4-3-7-18(19)28-36(34,35)12-27-29-26/h1-2,5-6,9-11,18-21,28H,3-4,7-8,12H2,(H,32,33)/t18-,19-,20-,21+/m1/s1
• InChIKey: BJVURIGHQJXIBV-NCYKPQTJSA-N
• XLogP: 4.86
• TPSA: 152.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 118358293) is (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

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

The canonical SMILES for (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is [N-]=[N+]=NCS(=O)(=O)N[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is BJVURIGHQJXIBV-NCYKPQTJSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5S/c24-13-9-10-16(17(25)11-13)21-20(23(32)33)14-5-1-2-6-15(14)22(31)30(21)19-8-4-3-7-18(19)28-36(34,35)12-27-29-26/h1-2,5-6,9-11,18-21,28H,3-4,7-8,12H2,(H,32,33)/t18-,19-,20-,21+/m1/s1.

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

(3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 552.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 118358293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).