3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C29H26N6O2 — CID 135462769

IUPAC3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C29H26N6O2/c36-28-25-27(35(33-32-25)18-20-8-3-1-4-9-20)30-26(31-28)24-12-7-17-34(19-24)29(37)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,30,31,36)
InChIKeyKYBJTQCLXLTIAE-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.25
Rot. Bonds5

About 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135462769) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135462769
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C29H26N6O2/c36-28-25-27(35(33-32-25)18-20-8-3-1-4-9-20)30-26(31-28)24-12-7-17-34(19-24)29(37)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,30,31,36)
InChIKeyKYBJTQCLXLTIAE-UHFFFAOYSA-N
XLogP4.25
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
3-benzyl-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624190
3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811047
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462771
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135462769) is 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccc(-c2ccccc2)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KYBJTQCLXLTIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c36-28-25-27(35(33-32-25)18-20-8-3-1-4-9-20)30-26(31-28)24-12-7-17-34(19-24)29(37)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,30,31,36).
What are the key properties of 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 490.57 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135462769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).