(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C30H27N3O5 — CID 59314829

IUPAC(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1
InChIInChI=1S/C30H27N3O5/c1-20-31-26-17-18-32(30(36)38-24-15-13-23(14-16-24)29(35)37-2)19-25(26)28(34)33(20)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,27H,17-19H2,1-2H3
InChIKeyIFZZEWHZUHXYFE-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.53
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59314829) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59314829
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1
InChIInChI=1S/C30H27N3O5/c1-20-31-26-17-18-32(30(36)38-24-15-13-23(14-16-24)29(35)37-2)19-25(26)28(34)33(20)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,27H,17-19H2,1-2H3
InChIKeyIFZZEWHZUHXYFE-UHFFFAOYSA-N
XLogP4.53
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-nitrophenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314908
(4-methylphenyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414957
methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314689
(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
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096222
[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094632
[4-(2,2,2-trifluoroethyl)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415285
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
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-6-(4-phenylcyclohexyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314965

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59314829) is (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is COC(=O)c1ccc(OC(=O)N2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is IFZZEWHZUHXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-20-31-26-17-18-32(30(36)38-24-15-13-23(14-16-24)29(35)37-2)19-25(26)28(34)33(20)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,27H,17-19H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
(4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59314829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).