(3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H37Cl2N3O6S — CID 118422014

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118422014) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118422014
• Molecular Formula: C32H37Cl2N3O6S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.18
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C=C(/C=C\C=C(/C)CONC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)CO
• InChI: InChI=1S/C32H37Cl2N3O6S/c1-20(18-38)9-8-10-21(2)19-43-35-31(39)29-23-11-4-5-12-24(23)32(40)37(30(29)25-16-15-22(33)17-26(25)34)28-14-7-6-13-27(28)36-44(3,41)42/h4-5,8-12,15-17,27-30,36,38H,1,6-7,13-14,18-19H2,2-3H3,(H,35,39)/b9-8-,21-10+/t27-,28-,29+,30-/m0/s1
• InChIKey: QYABEAVCBZAENY-SLRAEUCTSA-N
• XLogP: 5.23
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118422014) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-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-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is C=C(/C=C\C=C(/C)CONC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)CO.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is QYABEAVCBZAENY-SLRAEUCTSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-20(18-38)9-8-10-21(2)19-43-35-31(39)29-23-11-4-5-12-24(23)32(40)37(30(29)25-16-15-22(33)17-26(25)34)28-14-7-6-13-27(28)36-44(3,41)42/h4-5,8-12,15-17,27-30,36,38H,1,6-7,13-14,18-19H2,2-3H3,(H,35,39)/b9-8-,21-10+/t27-,28-,29+,30-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-N-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 662.64 g/mol, XLogP of 5.23, 11 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-[(2E,4Z)-6-(hydroxymethyl)-2-methylhepta-2,4,6-trienoxy]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118422014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).