3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C27H32ClN7O2 — CID 20881044

About 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 20881044) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
• PubChem CID: 20881044
• Molecular Formula: C27H32ClN7O2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
• SMILES: CN1CCN(CCCNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1
• InChI: InChI=1S/C27H32ClN7O2/c1-32-15-17-33(18-16-32)14-6-13-29-25(36)12-11-24-30-31-27-34(19-20-7-2-4-9-22(20)28)26(37)21-8-3-5-10-23(21)35(24)27/h2-5,7-10H,6,11-19H2,1H3,(H,29,36)
• InChIKey: IBTZJLVVOHZPBM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 20881044) is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

What is the SMILES notation for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The canonical SMILES for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CN1CCN(CCCNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1.

What is the InChIKey of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

The InChIKey is IBTZJLVVOHZPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-32-15-17-33(18-16-32)14-6-13-29-25(36)12-11-24-30-31-27-34(19-20-7-2-4-9-22(20)28)26(37)21-8-3-5-10-23(21)35(24)27/h2-5,7-10H,6,11-19H2,1H3,(H,29,36).

What are the key properties of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 522.05 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 20881044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).