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

C23H30N4O — CID 7495476

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

1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one (PubChem CID 7495476) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one.

Molecular Properties

• Compound Name: 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
• PubChem CID: 7495476
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
• SMILES: CCCCCC(=O)N1CCc2nc(-c3ccccc3)nc(N3CCCC3)c2C1
• InChI: InChI=1S/C23H30N4O/c1-2-3-5-12-21(28)27-16-13-20-19(17-27)23(26-14-8-9-15-26)25-22(24-20)18-10-6-4-7-11-18/h4,6-7,10-11H,2-3,5,8-9,12-17H2,1H3
• InChIKey: GIYDZKUBIDAYJY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	4.21
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)hexan-1-one?

The IUPAC name of 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one (CID 7495476) is 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-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)hexan-1-one?

The canonical SMILES for 1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one is CCCCCC(=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)hexan-1-one?

The InChIKey is GIYDZKUBIDAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-2-3-5-12-21(28)27-16-13-20-19(17-27)23(26-14-8-9-15-26)25-22(24-20)18-10-6-4-7-11-18/h4,6-7,10-11H,2-3,5,8-9,12-17H2,1H3.

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

1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.21, 6 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)hexan-1-one is sourced from PubChem (CID 7495476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).