(3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H28Cl2N4O5S — CID 59478798

About (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478798) has the molecular formula C26H28Cl2N4O5S and a molecular weight of 579.51 g/mol. Its IUPAC name is (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478798
• Molecular Formula: C26H28Cl2N4O5S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.12
• IUPAC Name: (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCC#N)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C26H28Cl2N4O5S/c1-31(38(2,35)36)21-9-5-6-10-22(21)32-24(19-12-11-16(27)15-20(19)28)23(25(33)30-37-14-13-29)17-7-3-4-8-18(17)26(32)34/h3-4,7-8,11-12,15,21-24H,5-6,9-10,14H2,1-2H3,(H,30,33)/t21-,22-,23+,24-/m0/s1
• InChIKey: JTTUOCNVIUEAKE-XQUALCHDSA-N
• XLogP: 4.05
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 59478798) is (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCC#N)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is JTTUOCNVIUEAKE-XQUALCHDSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5S/c1-31(38(2,35)36)21-9-5-6-10-22(21)32-24(19-12-11-16(27)15-20(19)28)23(25(33)30-37-14-13-29)17-7-3-4-8-18(17)26(32)34/h3-4,7-8,11-12,15,21-24H,5-6,9-10,14H2,1-2H3,(H,30,33)/t21-,22-,23+,24-/m0/s1.

What are the key properties of (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 579.51 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 (3R,4R)-N-(cyanomethoxy)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).