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

C34H38ClN7O2 — CID 98610666

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

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide (PubChem CID 98610666) has the molecular formula C34H38ClN7O2 and a molecular weight of 612.18 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
• PubChem CID: 98610666
• Molecular Formula: C34H38ClN7O2
• Molecular Weight: 612.18 g/mol
• Exact Mass: 611.28
• IUPAC Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
• SMILES: Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(Cc5ccc(Cl)cc5)c(=O)c5ccccc5n34)C[C@H]2C)c1
• InChI: InChI=1S/C34H38ClN7O2/c1-24-7-5-8-28(21-24)40-20-19-39(22-25(40)2)18-6-17-36-32(43)16-15-31-37-38-34-41(23-26-11-13-27(35)14-12-26)33(44)29-9-3-4-10-30(29)42(31)34/h3-5,7-14,21,25H,6,15-20,22-23H2,1-2H3,(H,36,43)/t25-/m1/s1
• InChIKey: PZKNCYYBBZZPHM-RUZDIDTESA-N
• XLogP: 4.70
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.18
LogP ≤ 5	4.70
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-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide (CID 98610666) is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide.

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

The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide is Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(Cc5ccc(Cl)cc5)c(=O)c5ccccc5n34)C[C@H]2C)c1.

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

The InChIKey is PZKNCYYBBZZPHM-RUZDIDTESA-N. The full InChI is InChI=1S/C34H38ClN7O2/c1-24-7-5-8-28(21-24)40-20-19-39(22-25(40)2)18-6-17-36-32(43)16-15-31-37-38-34-41(23-26-11-13-27(35)14-12-26)33(44)29-9-3-4-10-30(29)42(31)34/h3-5,7-14,21,25H,6,15-20,22-23H2,1-2H3,(H,36,43)/t25-/m1/s1.

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

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide has a molecular weight of 612.18 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide is sourced from PubChem (CID 98610666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).