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

C27H32N6O2 — CID 20880777

IUPAC3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1
InChIInChI=1S/C27H32N6O2/c34-25(28-16-9-19-31-17-7-2-8-18-31)15-14-24-29-30-27-32(20-21-10-3-1-4-11-21)26(35)22-12-5-6-13-23(22)33(24)27/h1,3-6,10-13H,2,7-9,14-20H2,(H,28,34)
InChIKeyXUUSUYYVWLWYLT-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.02
Rot. Bonds9

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

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide (PubChem CID 20880777) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
PubChem CID20880777
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1
InChIInChI=1S/C27H32N6O2/c34-25(28-16-9-19-31-17-7-2-8-18-31)15-14-24-29-30-27-32(20-21-10-3-1-4-11-21)26(35)22-12-5-6-13-23(22)33(24)27/h1,3-6,10-13H,2,7-9,14-20H2,(H,28,34)
InChIKeyXUUSUYYVWLWYLT-UHFFFAOYSA-N
XLogP3.02
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.02
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-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
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-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
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-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-methoxyphenyl)methyl]propanamide
CID 20880758
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-[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
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 16832838
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide (CID 20880777) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide is O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1.
What is the InChIKey of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The InChIKey is XUUSUYYVWLWYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c34-25(28-16-9-19-31-17-7-2-8-18-31)15-14-24-29-30-27-32(20-21-10-3-1-4-11-21)26(35)22-12-5-6-13-23(22)33(24)27/h1,3-6,10-13H,2,7-9,14-20H2,(H,28,34).
What are the key properties of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide has a molecular weight of 472.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide is sourced from PubChem (CID 20880777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).