[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate

C37H36Cl2N4O7S — CID 59478374

About [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate

[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate (PubChem CID 59478374) has the molecular formula C37H36Cl2N4O7S and a molecular weight of 751.69 g/mol. Its IUPAC name is [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate.

Molecular Properties

• Compound Name: [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate
• PubChem CID: 59478374
• Molecular Formula: C37H36Cl2N4O7S
• Molecular Weight: 751.69 g/mol
• Exact Mass: 750.17
• IUPAC Name: [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(COC(=O)c3ccccc3)ccn2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H36Cl2N4O7S/c1-51(47,48)42-31-13-7-8-14-32(31)43-34(29-16-15-25(38)20-30(29)39)33(27-11-5-6-12-28(27)36(43)45)35(44)41-50-22-26-19-23(17-18-40-26)21-49-37(46)24-9-3-2-4-10-24/h2-6,9-12,15-20,31-34,42H,7-8,13-14,21-22H2,1H3,(H,41,44)/t31-,32-,33+,34-/m0/s1
• InChIKey: GGIZISPZKAYMBR-HVRNLMOBSA-N
• XLogP: 6.13
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.69
LogP ≤ 5	6.13
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 [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate?

The IUPAC name of [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate (CID 59478374) is [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate.

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

The canonical SMILES for [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(COC(=O)c3ccccc3)ccn2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is GGIZISPZKAYMBR-HVRNLMOBSA-N. The full InChI is InChI=1S/C37H36Cl2N4O7S/c1-51(47,48)42-31-13-7-8-14-32(31)43-34(29-16-15-25(38)20-30(29)39)33(27-11-5-6-12-28(27)36(43)45)35(44)41-50-22-26-19-23(17-18-40-26)21-49-37(46)24-9-3-2-4-10-24/h2-6,9-12,15-20,31-34,42H,7-8,13-14,21-22H2,1H3,(H,41,44)/t31-,32-,33+,34-/m0/s1.

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

[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate has a molecular weight of 751.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-pyridinyl]methyl benzoate is sourced from PubChem (CID 59478374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).