N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C31H40ClN7O3 — CID 46260331

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 46260331) has the molecular formula C31H40ClN7O3 and a molecular weight of 594.16 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 46260331
• Molecular Formula: C31H40ClN7O3
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)CC1
• InChI: InChI=1S/C31H40ClN7O3/c1-22(2)42-20-6-14-38-30(41)25-7-4-5-8-26(25)39-28(34-35-31(38)39)11-12-29(40)33-13-15-36-16-18-37(19-17-36)27-21-24(32)10-9-23(27)3/h4-5,7-10,21-22H,6,11-20H2,1-3H3,(H,33,40)
• InChIKey: SZKUUWKEUHFCKF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 46260331) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)CC1.

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

The InChIKey is SZKUUWKEUHFCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O3/c1-22(2)42-20-6-14-38-30(41)25-7-4-5-8-26(25)39-28(34-35-31(38)39)11-12-29(40)33-13-15-36-16-18-37(19-17-36)27-21-24(32)10-9-23(27)3/h4-5,7-10,21-22H,6,11-20H2,1-3H3,(H,33,40).

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

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 594.16 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 46260331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).