2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H30N4O2S — CID 136796734

About 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796734) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136796734
• Molecular Formula: C24H30N4O2S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(CC1C=CCC1)N1CCCCC1c1nc2c(c(=O)[nH]1)CCN(Cc1cccs1)C2
• InChI: InChI=1S/C24H30N4O2S/c29-22(14-17-6-1-2-7-17)28-11-4-3-9-21(28)23-25-20-16-27(15-18-8-5-13-31-18)12-10-19(20)24(30)26-23/h1,5-6,8,13,17,21H,2-4,7,9-12,14-16H2,(H,25,26,30)
• InChIKey: KRDIPOAUYWQLDT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796734) is 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CC1C=CCC1)N1CCCCC1c1nc2c(c(=O)[nH]1)CCN(Cc1cccs1)C2.

What is the InChIKey of 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is KRDIPOAUYWQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c29-22(14-17-6-1-2-7-17)28-11-4-3-9-21(28)23-25-20-16-27(15-18-8-5-13-31-18)12-10-19(20)24(30)26-23/h1,5-6,8,13,17,21H,2-4,7,9-12,14-16H2,(H,25,26,30).

What are the key properties of 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).