[2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid

C24H25Cl2N3O5 — CID 87799182

About [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid

[2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid (PubChem CID 87799182) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid
• PubChem CID: 87799182
• Molecular Formula: C24H25Cl2N3O5
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.12
• IUPAC Name: [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid
• SMILES: CCCCOc1c(N(C)C(=O)O)n(CC(C=O)Nc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12
• InChI: InChI=1S/C24H25Cl2N3O5/c1-3-4-10-34-21-17-11-19(25)20(26)12-18(17)23(31)29(22(21)28(2)24(32)33)13-16(14-30)27-15-8-6-5-7-9-15/h5-9,11-12,14,16,27H,3-4,10,13H2,1-2H3,(H,32,33)
• InChIKey: BSQOQCGZNHMHTD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid?

The IUPAC name of [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid (CID 87799182) is [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid.

What is the SMILES notation for [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid?

The canonical SMILES for [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid is CCCCOc1c(N(C)C(=O)O)n(CC(C=O)Nc2ccccc2)c(=O)c2cc(Cl)c(Cl)cc12.

What is the InChIKey of [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid?

The InChIKey is BSQOQCGZNHMHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-3-4-10-34-21-17-11-19(25)20(26)12-18(17)23(31)29(22(21)28(2)24(32)33)13-16(14-30)27-15-8-6-5-7-9-15/h5-9,11-12,14,16,27H,3-4,10,13H2,1-2H3,(H,32,33).

What are the key properties of [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid?

[2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid has a molecular weight of 506.39 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-anilino-3-oxopropyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 87799182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).