methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate

C33H35Cl2N3O6S — CID 118358365

About methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate

methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate (PubChem CID 118358365) has the molecular formula C33H35Cl2N3O6S and a molecular weight of 672.63 g/mol. Its IUPAC name is methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate
• PubChem CID: 118358365
• Molecular Formula: C33H35Cl2N3O6S
• Molecular Weight: 672.63 g/mol
• Exact Mass: 671.16
• IUPAC Name: methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)=O)[C@H]2c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C33H35Cl2N3O6S/c1-43-29(39)17-20-8-7-9-21(16-20)19-44-36-32(40)30-23-10-3-4-11-24(23)33(41)38(28-13-6-5-12-27(28)37-45(2)42)31(30)25-15-14-22(34)18-26(25)35/h3-4,7-11,14-16,18,27-28,30-31,37H,5-6,12-13,17,19H2,1-2H3,(H,36,40)/t27-,28?,30+,31-,45?/m0/s1
• InChIKey: BEFCDJDJOOVAKB-CUSXVUKNSA-N
• XLogP: 5.43
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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 methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate (CID 118358365) is methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate is COC(=O)Cc1cccc(CONC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC[C@@H]3NS(C)=O)[C@H]2c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is BEFCDJDJOOVAKB-CUSXVUKNSA-N. The full InChI is InChI=1S/C33H35Cl2N3O6S/c1-43-29(39)17-20-8-7-9-21(16-20)19-44-36-32(40)30-23-10-3-4-11-24(23)33(41)38(28-13-6-5-12-27(28)37-45(2)42)31(30)25-15-14-22(34)18-26(25)35/h3-4,7-11,14-16,18,27-28,30-31,37H,5-6,12-13,17,19H2,1-2H3,(H,36,40)/t27-,28?,30+,31-,45?/m0/s1.

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

methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate has a molecular weight of 672.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 118358365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).