ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C26H31ClN2O6S — CID 70850028

About ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 70850028) has the molecular formula C26H31ClN2O6S and a molecular weight of 535.06 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• PubChem CID: 70850028
• Molecular Formula: C26H31ClN2O6S
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.16
• IUPAC Name: ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1c2ccc(OC)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClN2O6S/c1-4-35-26(31)23-19-14-13-18(34-2)15-20(19)25(30)29(24(23)16-9-11-17(27)12-10-16)22-8-6-5-7-21(22)28-36(3,32)33/h9-15,21-24,28H,4-8H2,1-3H3/t21-,22-,23+,24-/m0/s1
• InChIKey: NPIFOUYDXRCYGU-XQUALCHDSA-N
• XLogP: 4.05
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The IUPAC name of ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 70850028) is ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

What is the SMILES notation for ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The canonical SMILES for ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccc(OC)cc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The InChIKey is NPIFOUYDXRCYGU-XQUALCHDSA-N. The full InChI is InChI=1S/C26H31ClN2O6S/c1-4-35-26(31)23-19-14-13-18(34-2)15-20(19)25(30)29(24(23)16-9-11-17(27)12-10-16)22-8-6-5-7-21(22)28-36(3,32)33/h9-15,21-24,28H,4-8H2,1-3H3/t21-,22-,23+,24-/m0/s1.

What are the key properties of ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 535.06 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 70850028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).