methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate

C30H32ClN3O7S2 — CID 89030172

About methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate

methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate (PubChem CID 89030172) has the molecular formula C30H32ClN3O7S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate
• PubChem CID: 89030172
• Molecular Formula: C30H32ClN3O7S2
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.14
• IUPAC Name: methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate
• SMILES: COC(=O)c1csc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H32ClN3O7S2/c1-40-30(37)19-15-21(42-17-19)16-41-32-28(35)26-22-7-3-4-8-23(22)29(36)34(27(26)18-11-13-20(31)14-12-18)25-10-6-5-9-24(25)33-43(2,38)39/h3-4,7-8,11-15,17,24-27,33H,5-6,9-10,16H2,1-2H3,(H,32,35)/t24-,25-,26+,27-/m0/s1
• InChIKey: UWHMUKLLRYWLRC-NFGXINMFSA-N
• XLogP: 4.58
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate?

The IUPAC name of methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate (CID 89030172) is methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate is COC(=O)c1csc(CONC(=O)[C@@H]2c3ccccc3C(=O)N([C@H]3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)c1.

What is the InChIKey of methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate?

The InChIKey is UWHMUKLLRYWLRC-NFGXINMFSA-N. The full InChI is InChI=1S/C30H32ClN3O7S2/c1-40-30(37)19-15-21(42-17-19)16-41-32-28(35)26-22-7-3-4-8-23(22)29(36)34(27(26)18-11-13-20(31)14-12-18)25-10-6-5-9-24(25)33-43(2,38)39/h3-4,7-8,11-15,17,24-27,33H,5-6,9-10,16H2,1-2H3,(H,32,35)/t24-,25-,26+,27-/m0/s1.

What are the key properties of methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate?

methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate has a molecular weight of 646.19 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophene-3-carboxylate is sourced from PubChem (CID 89030172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).