2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide

C27H21ClN6O4 — CID 162673873

About 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide

2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide (PubChem CID 162673873) has the molecular formula C27H21ClN6O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide
• PubChem CID: 162673873
• Molecular Formula: C27H21ClN6O4
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.13
• IUPAC Name: 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide
• SMILES: O=C(/N=N/C(=O)c1ccc2c(O)n(CCCNc3ccnc4cc(Cl)ccc34)c(O)c2c1)c1ccncc1
• InChI: InChI=1S/C27H21ClN6O4/c28-18-3-5-20-22(8-12-31-23(20)15-18)30-9-1-13-34-26(37)19-4-2-17(14-21(19)27(34)38)25(36)33-32-24(35)16-6-10-29-11-7-16/h2-8,10-12,14-15,37-38H,1,9,13H2,(H,30,31)/b33-32+
• InChIKey: OAIOFEVPLXOFJW-ULIFNZDWSA-N
• XLogP: 5.58
• TPSA: 142.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide?

The IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide (CID 162673873) is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide.

What is the SMILES notation for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide?

The canonical SMILES for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide is O=C(/N=N/C(=O)c1ccc2c(O)n(CCCNc3ccnc4cc(Cl)ccc34)c(O)c2c1)c1ccncc1.

What is the InChIKey of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide?

The InChIKey is OAIOFEVPLXOFJW-ULIFNZDWSA-N. The full InChI is InChI=1S/C27H21ClN6O4/c28-18-3-5-20-22(8-12-31-23(20)15-18)30-9-1-13-34-26(37)19-4-2-17(14-21(19)27(34)38)25(36)33-32-24(35)16-6-10-29-11-7-16/h2-8,10-12,14-15,37-38H,1,9,13H2,(H,30,31)/b33-32+.

What are the key properties of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide?

2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide has a molecular weight of 528.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1,3-dihydroxy-N-(pyridine-4-carbonylimino)isoindole-5-carboxamide is sourced from PubChem (CID 162673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).