3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide

C32H35N7O3 — CID 16807361

About 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide (PubChem CID 16807361) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
• PubChem CID: 16807361
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
• SMILES: COc1ccc(N2CCN(CCNC(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1
• InChI: InChI=1S/C32H35N7O3/c1-42-26-13-11-25(12-14-26)37-21-19-36(20-22-37)18-17-33-30(40)16-15-29-34-35-32-38(23-24-7-3-2-4-8-24)31(41)27-9-5-6-10-28(27)39(29)32/h2-14H,15-23H2,1H3,(H,33,40)
• InChIKey: PWNCRVPFJFMOPQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide?

The IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide (CID 16807361) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide.

What is the SMILES notation for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide?

The canonical SMILES for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide is COc1ccc(N2CCN(CCNC(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1.

What is the InChIKey of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide?

The InChIKey is PWNCRVPFJFMOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-42-26-13-11-25(12-14-26)37-21-19-36(20-22-37)18-17-33-30(40)16-15-29-34-35-32-38(23-24-7-3-2-4-8-24)31(41)27-9-5-6-10-28(27)39(29)32/h2-14H,15-23H2,1H3,(H,33,40).

What are the key properties of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide?

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide has a molecular weight of 565.68 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 16807361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).