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

C24H26N6O2 — CID 20881105

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C24H26N6O2/c1-27-23(32)19-9-5-6-10-20(19)30-21(25-26-24(27)30)11-12-22(31)29-15-13-28(14-16-29)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyAWYMPNLZDLDQNM-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.86
Rot. Bonds5

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

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20881105) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID20881105
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C24H26N6O2/c1-27-23(32)19-9-5-6-10-20(19)30-21(25-26-24(27)30)11-12-22(31)29-15-13-28(14-16-29)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyAWYMPNLZDLDQNM-UHFFFAOYSA-N
XLogP1.86
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058959
4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423859
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881041
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24618101
1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30871671
4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20880970
4-methyl-1-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18291595
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)propanamide
CID 20881106
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
1-[[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25382269

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20881105) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AWYMPNLZDLDQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-27-23(32)19-9-5-6-10-20(19)30-21(25-26-24(27)30)11-12-22(31)29-15-13-28(14-16-29)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 430.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20881105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).