3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H25N3O — CID 22509100

IUPAC3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccccc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O/c1-25-19-27(17-21-11-6-3-7-12-21)24(28)22-18-26(16-14-23(22)25)15-8-13-20-9-4-2-5-10-20/h2-7,9-12H,14-19H2,1H3
InChIKeyKLBHIZMTUXBIRR-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.93
Rot. Bonds3

About 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509100) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509100
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccccc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O/c1-25-19-27(17-21-11-6-3-7-12-21)24(28)22-18-26(16-14-23(22)25)15-8-13-20-9-4-2-5-10-20/h2-7,9-12H,14-19H2,1H3
InChIKeyKLBHIZMTUXBIRR-UHFFFAOYSA-N
XLogP2.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509100) is 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CN(Cc2ccccc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KLBHIZMTUXBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-25-19-27(17-21-11-6-3-7-12-21)24(28)22-18-26(16-14-23(22)25)15-8-13-20-9-4-2-5-10-20/h2-7,9-12H,14-19H2,1H3.
What are the key properties of 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).