7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid

C19H20Cl2N4O2 — CID 162751495

About 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid

7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid (PubChem CID 162751495) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
• PubChem CID: 162751495
• Molecular Formula: C19H20Cl2N4O2
• Molecular Weight: 407.30 g/mol
• Exact Mass: 406.10
• IUPAC Name: 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
• SMILES: O=C(O)CCCCCCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C19H20Cl2N4O2/c20-14-7-6-13-15(25-10-9-22-12-25)11-16(24-19(13)18(14)21)23-8-4-2-1-3-5-17(26)27/h6-7,9-12H,1-5,8H2,(H,23,24)(H,26,27)
• InChIKey: YFWVRACJPHAAEE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.30
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid?

The IUPAC name of 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid (CID 162751495) is 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid.

What is the SMILES notation for 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid?

The canonical SMILES for 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid is O=C(O)CCCCCCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid?

The InChIKey is YFWVRACJPHAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c20-14-7-6-13-15(25-10-9-22-12-25)11-16(24-19(13)18(14)21)23-8-4-2-1-3-5-17(26)27/h6-7,9-12H,1-5,8H2,(H,23,24)(H,26,27).

What are the key properties of 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid?

7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid has a molecular weight of 407.30 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid is sourced from PubChem (CID 162751495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).