(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H27ClN2O6S — CID 70849871

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 70849871) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 70849871
• Molecular Formula: C24H27ClN2O6S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.13
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: COc1cccc2c1[C@@H](C(=O)O)[C@H](c1ccc(Cl)cc1)N([C@H]1CCCC[C@@H]1NS(C)(=O)=O)C2=O
• InChI: InChI=1S/C24H27ClN2O6S/c1-33-19-9-5-6-16-20(19)21(24(29)30)22(14-10-12-15(25)13-11-14)27(23(16)28)18-8-4-3-7-17(18)26-34(2,31)32/h5-6,9-13,17-18,21-22,26H,3-4,7-8H2,1-2H3,(H,29,30)/t17-,18-,21+,22-/m0/s1
• InChIKey: ILJGMAFJLLFGIB-HXHBTQRASA-N
• XLogP: 3.57
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 70849871) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cccc2c1[C@@H](C(=O)O)[C@H](c1ccc(Cl)cc1)N([C@H]1CCCC[C@@H]1NS(C)(=O)=O)C2=O.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is ILJGMAFJLLFGIB-HXHBTQRASA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c1-33-19-9-5-6-16-20(19)21(24(29)30)22(14-10-12-15(25)13-11-14)27(23(16)28)18-8-4-3-7-17(18)26-34(2,31)32/h5-6,9-13,17-18,21-22,26H,3-4,7-8H2,1-2H3,(H,29,30)/t17-,18-,21+,22-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 507.01 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 70849871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).