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

C34H38ClN3O7S — CID 89030136

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

methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate (PubChem CID 89030136) has the molecular formula C34H38ClN3O7S and a molecular weight of 668.21 g/mol. Its IUPAC name is methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate
• PubChem CID: 89030136
• Molecular Formula: C34H38ClN3O7S
• Molecular Weight: 668.21 g/mol
• Exact Mass: 667.21
• IUPAC Name: methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate
• SMILES: COC(=O)CCc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C34H38ClN3O7S/c1-44-30(39)19-14-22-8-7-9-23(20-22)21-45-36-33(40)31-26-10-3-4-11-27(26)34(41)38(32(31)24-15-17-25(35)18-16-24)29-13-6-5-12-28(29)37-46(2,42)43/h3-4,7-11,15-18,20,28-29,31-32,37H,5-6,12-14,19,21H2,1-2H3,(H,36,40)/t28-,29?,31+,32-/m0/s1
• InChIKey: IJWGCWKDEULBTF-FXUYBLEVSA-N
• XLogP: 4.83
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.21
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate (CID 89030136) is methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate is COC(=O)CCc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)(=O)=O)[C@H]2c2ccc(Cl)cc2)c1.

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

The InChIKey is IJWGCWKDEULBTF-FXUYBLEVSA-N. The full InChI is InChI=1S/C34H38ClN3O7S/c1-44-30(39)19-14-22-8-7-9-23(20-22)21-45-36-33(40)31-26-10-3-4-11-27(26)34(41)38(32(31)24-15-17-25(35)18-16-24)29-13-6-5-12-28(29)37-46(2,42)43/h3-4,7-11,15-18,20,28-29,31-32,37H,5-6,12-14,19,21H2,1-2H3,(H,36,40)/t28-,29?,31+,32-/m0/s1.

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

methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate has a molecular weight of 668.21 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 89030136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).