(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide

C29H30Cl2N4O6S — CID 59478674

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478674) has the molecular formula C29H30Cl2N4O6S and a molecular weight of 633.55 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478674
• Molecular Formula: C29H30Cl2N4O6S
• Molecular Weight: 633.55 g/mol
• Exact Mass: 632.13
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(=O)[nH]2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H30Cl2N4O6S/c1-42(39,40)34-23-10-4-5-11-24(23)35-27(21-14-13-17(30)15-22(21)31)26(19-8-2-3-9-20(19)29(35)38)28(37)33-41-16-18-7-6-12-25(36)32-18/h2-3,6-9,12-15,23-24,26-27,34H,4-5,10-11,16H2,1H3,(H,32,36)(H,33,37)/t23-,24-,26+,27-/m0/s1
• InChIKey: NGOAPXHOTPHHHO-ATJLQDCWSA-N
• XLogP: 4.07
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide (CID 59478674) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(=O)[nH]2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is NGOAPXHOTPHHHO-ATJLQDCWSA-N. The full InChI is InChI=1S/C29H30Cl2N4O6S/c1-42(39,40)34-23-10-4-5-11-24(23)35-27(21-14-13-17(30)15-22(21)31)26(19-8-2-3-9-20(19)29(35)38)28(37)33-41-16-18-7-6-12-25(36)32-18/h2-3,6-9,12-15,23-24,26-27,34H,4-5,10-11,16H2,1H3,(H,32,36)(H,33,37)/t23-,24-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 633.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1H-pyridin-2-yl)methoxy]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).