3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C34H35N3O2 — CID 59415111

IUPAC3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C34H35N3O2/c1-24-35-30-23-36(34(39)31(26-15-11-12-16-26)25-13-5-2-6-14-25)22-21-29(30)33(38)37(24)32(27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-10,13-14,17-20,26,31-32H,11-12,15-16,21-23H2,1H3
InChIKeyOTYBMOKWTJPTDG-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.05
Rot. Bonds6

About 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415111) has the molecular formula C34H35N3O2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415111
Molecular FormulaC34H35N3O2
Molecular Weight517.67 g/mol
Exact Mass517.27
IUPAC Name3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(c1ccccc1)C1CCCC1)C2
InChIInChI=1S/C34H35N3O2/c1-24-35-30-23-36(34(39)31(26-15-11-12-16-26)25-13-5-2-6-14-25)22-21-29(30)33(38)37(24)32(27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-10,13-14,17-20,26,31-32H,11-12,15-16,21-23H2,1H3
InChIKeyOTYBMOKWTJPTDG-UHFFFAOYSA-N
XLogP6.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzhydryl-7-(2,3-dihydro-1H-indene-1-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415154
3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59414996
3-benzhydryl-7-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415368
3-benzhydryl-7-(furan-2-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415067
(4-methylphenyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414957
3-benzhydryl-2-methyl-7-(2-morpholin-4-ylacetyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415182
3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415020
3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415180
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206
tert-butyl 3-[3-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 59414954
2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25097743
cyclohexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;(4,4-difluorocyclohexyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;(4-hydroxycyclohexyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;(4-methylcyclohexyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;(4-oxocyclohexyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 161393550

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415111) is 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(c1ccccc1)C1CCCC1)C2.
What is the InChIKey of 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OTYBMOKWTJPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O2/c1-24-35-30-23-36(34(39)31(26-15-11-12-16-26)25-13-5-2-6-14-25)22-21-29(30)33(38)37(24)32(27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-10,13-14,17-20,26,31-32H,11-12,15-16,21-23H2,1H3.
What are the key properties of 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 517.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).