4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H25N5O2 — CID 60509332

IUPAC4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)CCCOc3ccccc3)n21
InChIInChI=1S/C22H25N5O2/c1-16-10-11-19-18(14-16)21(28)26(3)22-24-23-20(27(19)22)15-25(2)12-7-13-29-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3
InChIKeyAWWDHLYTBRQHAO-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.79
Rot. Bonds7

About 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60509332) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60509332
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)CCCOc3ccccc3)n21
InChIInChI=1S/C22H25N5O2/c1-16-10-11-19-18(14-16)21(28)26(3)22-24-23-20(27(19)22)15-25(2)12-7-13-29-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3
InChIKeyAWWDHLYTBRQHAO-UHFFFAOYSA-N
XLogP2.79
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[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

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60509332) is 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)CCCOc3ccccc3)n21.
What is the InChIKey of 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AWWDHLYTBRQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-10-11-19-18(14-16)21(28)26(3)22-24-23-20(27(19)22)15-25(2)12-7-13-29-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3.
What are the key properties of 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 391.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-[[methyl(3-phenoxypropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).