1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C33H37N5O2 — CID 4852511

About 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4852511) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4852511
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)nnc12
• InChI: InChI=1S/C33H37N5O2/c1-24(2)17-22-37-31(39)28-15-9-10-16-29(28)38-30(34-35-32(37)38)23-36-20-18-27(19-21-36)33(40,25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-16,24,27,40H,17-23H2,1-2H3
• InChIKey: VWWMIGGHBNBUGQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4852511) is 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)nnc12.

What is the InChIKey of 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is VWWMIGGHBNBUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-24(2)17-22-37-31(39)28-15-9-10-16-29(28)38-30(34-35-32(37)38)23-36-20-18-27(19-21-36)33(40,25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-16,24,27,40H,17-23H2,1-2H3.

What are the key properties of 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 535.69 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4852511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).