(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H29Cl2N3O5S — CID 118588101

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

(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118588101) has the molecular formula C25H29Cl2N3O5S and a molecular weight of 554.50 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118588101
• Molecular Formula: C25H29Cl2N3O5S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.12
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CCONC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H29Cl2N3O5S/c1-3-35-28-24(31)22-16-8-4-5-9-17(16)25(32)30(23(22)18-13-12-15(26)14-19(18)27)21-11-7-6-10-20(21)29-36(2,33)34/h4-5,8-9,12-14,20-23,29H,3,6-7,10-11H2,1-2H3,(H,28,31)/t20-,21?,22+,23-/m0/s1
• InChIKey: VEPVZCVQWXWVGC-FXHBAXTJSA-N
• XLogP: 4.20
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118588101) is (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCONC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is VEPVZCVQWXWVGC-FXHBAXTJSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5S/c1-3-35-28-24(31)22-16-8-4-5-9-17(16)25(32)30(23(22)18-13-12-15(26)14-19(18)27)21-11-7-6-10-20(21)29-36(2,33)34/h4-5,8-9,12-14,20-23,29H,3,6-7,10-11H2,1-2H3,(H,28,31)/t20-,21?,22+,23-/m0/s1.

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

(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118588101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).