(3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H32Cl2N4O5S — CID 118587959

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118587959) has the molecular formula C30H32Cl2N4O5S and a molecular weight of 631.58 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118587959
• Molecular Formula: C30H32Cl2N4O5S
• Molecular Weight: 631.58 g/mol
• Exact Mass: 630.15
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)N[C@H]1CCCCC1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(CO)cn2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H32Cl2N4O5S/c1-42(40)35-25-8-4-5-9-26(25)36-28(23-13-11-19(31)14-24(23)32)27(21-6-2-3-7-22(21)30(36)39)29(38)34-41-17-20-12-10-18(16-37)15-33-20/h2-3,6-7,10-15,25-28,35,37H,4-5,8-9,16-17H2,1H3,(H,34,38)/t25-,26?,27+,28-,42?/m0/s1
• InChIKey: MPYLWNBYLJCVDR-YYSKHIORSA-N
• XLogP: 4.60
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	4.60
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)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118587959) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)N[C@H]1CCCCC1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(CO)cn2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MPYLWNBYLJCVDR-YYSKHIORSA-N. The full InChI is InChI=1S/C30H32Cl2N4O5S/c1-42(40)35-25-8-4-5-9-26(25)36-28(23-13-11-19(31)14-24(23)32)27(21-6-2-3-7-22(21)30(36)39)29(38)34-41-17-20-12-10-18(16-37)15-33-20/h2-3,6-7,10-15,25-28,35,37H,4-5,8-9,16-17H2,1H3,(H,34,38)/t25-,26?,27+,28-,42?/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 631.58 g/mol, XLogP of 4.60, 9 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)-N-[[5-(hydroxymethyl)-2-pyridinyl]methoxy]-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).