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

C31H30ClN5O2 — CID 20881041

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

1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 20881041) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 20881041
• Molecular Formula: C31H30ClN5O2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H30ClN5O2/c32-26-12-6-4-10-24(26)21-36-30(39)25-11-5-7-13-27(25)37-28(33-34-31(36)37)14-15-29(38)35-18-16-23(17-19-35)20-22-8-2-1-3-9-22/h1-13,23H,14-21H2
• InChIKey: RYDREOHGYSLBIZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 20881041) is 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is RYDREOHGYSLBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c32-26-12-6-4-10-24(26)21-36-30(39)25-11-5-7-13-27(25)37-28(33-34-31(36)37)14-15-29(38)35-18-16-23(17-19-35)20-22-8-2-1-3-9-22/h1-13,23H,14-21H2.

What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 540.07 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 20881041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).