1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C29H36N6O2 — CID 20881198

IUPAC1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)c1C
InChIInChI=1S/C29H36N6O2/c1-20(2)14-15-34-28(37)23-9-5-6-10-25(23)35-26(30-31-29(34)35)12-13-27(36)33-18-16-32(17-19-33)24-11-7-8-21(3)22(24)4/h5-11,20H,12-19H2,1-4H3
InChIKeyLIXHVOBKPYLVIO-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.99
Rot. Bonds7

About 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20881198) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID20881198
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)c1C
InChIInChI=1S/C29H36N6O2/c1-20(2)14-15-34-28(37)23-9-5-6-10-25(23)35-26(30-31-29(34)35)12-13-27(36)33-18-16-32(17-19-33)24-11-7-8-21(3)22(24)4/h5-11,20H,12-19H2,1-4H3
InChIKeyLIXHVOBKPYLVIO-UHFFFAOYSA-N
XLogP3.99
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881183
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881168
1-[3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanoyl]piperidine-4-carboxamide
CID 20881217
1-[(4-benzoylpiperazin-1-ium-1-yl)methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2620770
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
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
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
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
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20880970
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20881198) is 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)c1C.
What is the InChIKey of 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LIXHVOBKPYLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20(2)14-15-34-28(37)23-9-5-6-10-25(23)35-26(30-31-29(34)35)12-13-27(36)33-18-16-32(17-19-33)24-11-7-8-21(3)22(24)4/h5-11,20H,12-19H2,1-4H3.
What are the key properties of 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 500.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20881198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).