5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C31H30N6O2 — CID 135417760

IUPAC5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C(c5ccccc5)c5ccccc5)CC4)nc32)cc1
InChIInChI=1S/C31H30N6O2/c1-21-12-14-22(15-13-21)20-37-29-27(34-35-37)30(38)33-28(32-29)25-16-18-36(19-17-25)31(39)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26H,16-20H2,1H3,(H,32,33,38)
InChIKeyKYMPCNVOTGPNRV-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.41
Rot. Bonds6

About 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417760) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417760
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C(c5ccccc5)c5ccccc5)CC4)nc32)cc1
InChIInChI=1S/C31H30N6O2/c1-21-12-14-22(15-13-21)20-37-29-27(34-35-37)30(38)33-28(32-29)25-16-18-36(19-17-25)31(39)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26H,16-20H2,1H3,(H,32,33,38)
InChIKeyKYMPCNVOTGPNRV-UHFFFAOYSA-N
XLogP4.41
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698977
5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137082066
3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136822639
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136822642
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417772

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417760) is 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C(c5ccccc5)c5ccccc5)CC4)nc32)cc1.
What is the InChIKey of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KYMPCNVOTGPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-21-12-14-22(15-13-21)20-37-29-27(34-35-37)30(38)33-28(32-29)25-16-18-36(19-17-25)31(39)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-26H,16-20H2,1H3,(H,32,33,38).
What are the key properties of 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 518.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).