4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C30H29ClN6O3 — CID 46260289

About 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46260289) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 46260289
• Molecular Formula: C30H29ClN6O3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COc1cccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(Cl)cc5)c(=O)c5ccccc5n34)CC2)c1
• InChI: InChI=1S/C30H29ClN6O3/c1-40-24-6-4-5-23(19-24)34-15-17-35(18-16-34)28(38)14-13-27-32-33-30-36(20-21-9-11-22(31)12-10-21)29(39)25-7-2-3-8-26(25)37(27)30/h2-12,19H,13-18,20H2,1H3
• InChIKey: WEAUSEWXOKSDOR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46260289) is 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(Cl)cc5)c(=O)c5ccccc5n34)CC2)c1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is WEAUSEWXOKSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-40-24-6-4-5-23(19-24)34-15-17-35(18-16-34)28(38)14-13-27-32-33-30-36(20-21-9-11-22(31)12-10-21)29(39)25-7-2-3-8-26(25)37(27)30/h2-12,19H,13-18,20H2,1H3.

What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 557.05 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46260289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).