1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C23H30N4O2 — CID 92557963

About 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92557963) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92557963
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc([C@H]3CCCN3CCCOc3ccc(C)cc3)ncc2C1
• InChI: InChI=1S/C23H30N4O2/c1-17-6-8-20(9-7-17)29-14-4-12-26-11-3-5-22(26)23-24-15-19-16-27(18(2)28)13-10-21(19)25-23/h6-9,15,22H,3-5,10-14,16H2,1-2H3/t22-/m1/s1
• InChIKey: QMTVRKWIGHEQSX-JOCHJYFZSA-N
• XLogP: 3.30
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92557963) is 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@H]3CCCN3CCCOc3ccc(C)cc3)ncc2C1.

What is the InChIKey of 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is QMTVRKWIGHEQSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-6-8-20(9-7-17)29-14-4-12-26-11-3-5-22(26)23-24-15-19-16-27(18(2)28)13-10-21(19)25-23/h6-9,15,22H,3-5,10-14,16H2,1-2H3/t22-/m1/s1.

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

1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92557963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).