(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H36Cl2N4O8S2 — CID 123442013

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 123442013) has the molecular formula C32H36Cl2N4O8S2 and a molecular weight of 739.70 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 123442013
• Molecular Formula: C32H36Cl2N4O8S2
• Molecular Weight: 739.70 g/mol
• Exact Mass: 738.14
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)NC(O)c1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C32H36Cl2N4O8S2/c1-47(42,43)36-26-12-5-6-13-27(26)38-29(24-15-14-21(33)17-25(24)34)28(22-10-3-4-11-23(22)32(38)41)31(40)35-46-18-19-8-7-9-20(16-19)30(39)37-48(2,44)45/h3-4,7-11,14-17,26-30,36-37,39H,5-6,12-13,18H2,1-2H3,(H,35,40)/t26-,27-,28+,29-,30?/m0/s1
• InChIKey: JICVENNBXIOAIK-HJBBAXFWSA-N
• XLogP: 3.92
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.70
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 123442013) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)NC(O)c1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is JICVENNBXIOAIK-HJBBAXFWSA-N. The full InChI is InChI=1S/C32H36Cl2N4O8S2/c1-47(42,43)36-26-12-5-6-13-27(26)38-29(24-15-14-21(33)17-25(24)34)28(22-10-3-4-11-23(22)32(38)41)31(40)35-46-18-19-8-7-9-20(16-19)30(39)37-48(2,44)45/h3-4,7-11,14-17,26-30,36-37,39H,5-6,12-13,18H2,1-2H3,(H,35,40)/t26-,27-,28+,29-,30?/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 739.70 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-[hydroxy(methanesulfonamido)methyl]phenyl]methoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 123442013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).