3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

C32H32ClN3O6 — CID 89030006

About 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (PubChem CID 89030006) has the molecular formula C32H32ClN3O6 and a molecular weight of 590.08 g/mol. Its IUPAC name is 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• PubChem CID: 89030006
• Molecular Formula: C32H32ClN3O6
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.20
• IUPAC Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• SMILES: CC(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClN3O6/c1-19(37)34-26-11-4-5-12-27(26)36-29(21-13-15-23(33)16-14-21)28(24-9-2-3-10-25(24)31(36)39)30(38)35-42-18-20-7-6-8-22(17-20)32(40)41/h2-3,6-10,13-17,26-29H,4-5,11-12,18H2,1H3,(H,34,37)(H,35,38)(H,40,41)/t26-,27-,28+,29-/m0/s1
• InChIKey: RSEXDOGPXRKSSP-FKWFRFQNSA-N
• XLogP: 5.01
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The IUPAC name of 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (CID 89030006) is 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

What is the SMILES notation for 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The canonical SMILES for 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is CC(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The InChIKey is RSEXDOGPXRKSSP-FKWFRFQNSA-N. The full InChI is InChI=1S/C32H32ClN3O6/c1-19(37)34-26-11-4-5-12-27(26)36-29(21-13-15-23(33)16-14-21)28(24-9-2-3-10-25(24)31(36)39)30(38)35-42-18-20-7-6-8-22(17-20)32(40)41/h2-3,6-10,13-17,26-29H,4-5,11-12,18H2,1H3,(H,34,37)(H,35,38)(H,40,41)/t26-,27-,28+,29-/m0/s1.

What are the key properties of 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid has a molecular weight of 590.08 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 89030006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).