3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide

C28H34N6O2 — CID 20880872

IUPAC3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1
InChIInChI=1S/C28H34N6O2/c35-26(29-17-9-20-32-18-7-2-8-19-32)15-14-25-30-31-28-33(21-16-22-10-3-1-4-11-22)27(36)23-12-5-6-13-24(23)34(25)28/h1,3-6,10-13H,2,7-9,14-21H2,(H,29,35)
InChIKeySNOZNPFUHAMWQU-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.21
Rot. Bonds10

About 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide

3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide (PubChem CID 20880872) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
PubChem CID20880872
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1
InChIInChI=1S/C28H34N6O2/c35-26(29-17-9-20-32-18-7-2-8-19-32)15-14-25-30-31-28-33(21-16-22-10-3-1-4-11-22)27(36)23-12-5-6-13-24(23)34(25)28/h1,3-6,10-13H,2,7-9,14-21H2,(H,29,35)
InChIKeySNOZNPFUHAMWQU-UHFFFAOYSA-N
XLogP3.21
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880855
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
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-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881090
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
CID 16807361
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881037
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
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
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
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881235

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide?
The IUPAC name of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide (CID 20880872) is 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide is O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1.
What is the InChIKey of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide?
The InChIKey is SNOZNPFUHAMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c35-26(29-17-9-20-32-18-7-2-8-19-32)15-14-25-30-31-28-33(21-16-22-10-3-1-4-11-22)27(36)23-12-5-6-13-24(23)34(25)28/h1,3-6,10-13H,2,7-9,14-21H2,(H,29,35).
What are the key properties of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide?
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide is sourced from PubChem (CID 20880872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).