2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H29FN4O2 — CID 136795751

About 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136795751) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136795751
• Molecular Formula: C25H29FN4O2
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.23
• IUPAC Name: 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(C1CC=CCC1)N1CCCC1c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)C2
• InChI: InChI=1S/C25H29FN4O2/c26-20-10-5-4-9-18(20)15-29-14-12-19-21(16-29)27-23(28-24(19)31)22-11-6-13-30(22)25(32)17-7-2-1-3-8-17/h1-2,4-5,9-10,17,22H,3,6-8,11-16H2,(H,27,28,31)
• InChIKey: XEKNCUAECOATKY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136795751) is 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C1CC=CCC1)N1CCCC1c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1F)C2.

What is the InChIKey of 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is XEKNCUAECOATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c26-20-10-5-4-9-18(20)15-29-14-12-19-21(16-29)27-23(28-24(19)31)22-11-6-13-30(22)25(32)17-7-2-1-3-8-17/h1-2,4-5,9-10,17,22H,3,6-8,11-16H2,(H,27,28,31).

What are the key properties of 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 436.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136795751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).