1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one

C31H46N4O — CID 4555647

About 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one

1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one (PubChem CID 4555647) has the molecular formula C31H46N4O and a molecular weight of 490.74 g/mol. Its IUPAC name is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one.

Molecular Properties

• Compound Name: 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
• PubChem CID: 4555647
• Molecular Formula: C31H46N4O
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.37
• IUPAC Name: 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
• SMILES: CCCCCCCCCCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
• InChI: InChI=1S/C31H46N4O/c1-2-3-4-5-6-7-8-9-10-11-15-20-29(36)35-24-21-28-27(25-35)31(34-22-16-17-23-34)33-30(32-28)26-18-13-12-14-19-26/h12-14,18-19H,2-11,15-17,20-25H2,1H3
• InChIKey: QKKAXKYDOLJOAR-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?

The IUPAC name of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one (CID 4555647) is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one.

What is the SMILES notation for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?

The canonical SMILES for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1.

What is the InChIKey of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?

The InChIKey is QKKAXKYDOLJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O/c1-2-3-4-5-6-7-8-9-10-11-15-20-29(36)35-24-21-28-27(25-35)31(34-22-16-17-23-34)33-30(32-28)26-18-13-12-14-19-26/h12-14,18-19H,2-11,15-17,20-25H2,1H3.

What are the key properties of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one?

1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one has a molecular weight of 490.74 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one is sourced from PubChem (CID 4555647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).