ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C24H28ClN3O5S — CID 25115989

About ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 25115989) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• PubChem CID: 25115989
• Molecular Formula: C24H28ClN3O5S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.14
• IUPAC Name: ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccncc1Cl
• InChI: InChI=1S/C24H28ClN3O5S/c1-3-33-24(30)21-15-8-4-5-9-16(15)23(29)28(22(21)17-12-13-26-14-18(17)25)20-11-7-6-10-19(20)27-34(2,31)32/h4-5,8-9,12-14,19-22,27H,3,6-7,10-11H2,1-2H3/t19-,20-,21+,22-/m0/s1
• InChIKey: VSHXXHYNMMOMGG-KJJMTIBFSA-N
• XLogP: 3.44
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 25115989) is ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

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

The canonical SMILES for ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccncc1Cl.

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

The InChIKey is VSHXXHYNMMOMGG-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-3-33-24(30)21-15-8-4-5-9-16(15)23(29)28(22(21)17-12-13-26-14-18(17)25)20-11-7-6-10-19(20)27-34(2,31)32/h4-5,8-9,12-14,19-22,27H,3,6-7,10-11H2,1-2H3/t19-,20-,21+,22-/m0/s1.

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

ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 506.02 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4R)-3-(3-chloro-4-pyridinyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 25115989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).