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

C30H33N3O2 — CID 59415368

IUPAC3-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
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC1C[C@@H]3CC[C@H]1C3)C2
InChIInChI=1S/C30H33N3O2/c1-20-31-27-19-32(28(34)18-25-17-21-12-13-24(25)16-21)15-14-26(27)30(35)33(20)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,21,24-25,29H,12-19H2,1H3/t21-,24+,25?/m1/s1
InChIKeyFMPJYWGVAVKQRZ-DJJHXFJNSA-N
MW467.61 g/mol
LogP4.90
Rot. Bonds5

About 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

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 (PubChem CID 59415368) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59415368
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name3-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
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC1C[C@@H]3CC[C@H]1C3)C2
InChIInChI=1S/C30H33N3O2/c1-20-31-27-19-32(28(34)18-25-17-21-12-13-24(25)16-21)15-14-26(27)30(35)33(20)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,21,24-25,29H,12-19H2,1H3/t21-,24+,25?/m1/s1
InChIKeyFMPJYWGVAVKQRZ-DJJHXFJNSA-N
XLogP4.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415111
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
(4-methylphenyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414957
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-7-(furan-2-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415067
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
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
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206
(4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415041
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 98348118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC1C[C@@H]3CC[C@H]1C3)C2.
What is the InChIKey of 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?
The InChIKey is FMPJYWGVAVKQRZ-DJJHXFJNSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20-31-27-19-32(28(34)18-25-17-21-12-13-24(25)16-21)15-14-26(27)30(35)33(20)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,21,24-25,29H,12-19H2,1H3/t21-,24+,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59415368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).