7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H23N3O4 — CID 135865051

IUPAC7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(O)c1O
InChIInChI=1S/C22H23N3O4/c1-13-3-5-15(6-4-13)21-23-17-12-25(8-7-16(17)22(28)24-21)11-14-9-18(26)20(27)19(10-14)29-2/h3-6,9-10,26-27H,7-8,11-12H2,1-2H3,(H,23,24,28)
InChIKeyKFZIALUEEPQYFG-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.72
Rot. Bonds4

About 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865051) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865051
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(O)c1O
InChIInChI=1S/C22H23N3O4/c1-13-3-5-15(6-4-13)21-23-17-12-25(8-7-16(17)22(28)24-21)11-14-9-18(26)20(27)19(10-14)29-2/h3-6,9-10,26-27H,7-8,11-12H2,1-2H3,(H,23,24,28)
InChIKeyKFZIALUEEPQYFG-UHFFFAOYSA-N
XLogP2.72
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865032
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
2-[4-(trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918691
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865051) is 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)cc(O)c1O.
What is the InChIKey of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KFZIALUEEPQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-3-5-15(6-4-13)21-23-17-12-25(8-7-16(17)22(28)24-21)11-14-9-18(26)20(27)19(10-14)29-2/h3-6,9-10,26-27H,7-8,11-12H2,1-2H3,(H,23,24,28).
What are the key properties of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 393.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).