3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

C25H29N3O — CID 22509132

About 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (PubChem CID 22509132) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
• PubChem CID: 22509132
• Molecular Formula: C25H29N3O
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.23
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
• SMILES: COc1ccc(CN2CC3=C(CCN(CC#Cc4ccccc4)C3)N(C)C2)cc1
• InChI: InChI=1S/C25H29N3O/c1-26-20-28(17-22-10-12-24(29-2)13-11-22)19-23-18-27(16-14-25(23)26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,14-20H2,1-2H3
• InChIKey: MRHRDMRHTQOCEV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (CID 22509132) is 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is COc1ccc(CN2CC3=C(CCN(CC#Cc4ccccc4)C3)N(C)C2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?

The InChIKey is MRHRDMRHTQOCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-26-20-28(17-22-10-12-24(29-2)13-11-22)19-23-18-27(16-14-25(23)26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,14-20H2,1-2H3.

What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?

3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine has a molecular weight of 387.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 22509132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).