1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H30N4O — CID 110241769

About 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 110241769) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 110241769
• Molecular Formula: C21H30N4O
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.24
• IUPAC Name: 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(C3CCN(CC4CC=CCC4)CC3)ncc2C1
• InChI: InChI=1S/C21H30N4O/c1-16(26)25-12-9-20-19(15-25)13-22-21(23-20)18-7-10-24(11-8-18)14-17-5-3-2-4-6-17/h2-3,13,17-18H,4-12,14-15H2,1H3
• InChIKey: ZKVJHWNTPGDGNO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
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 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 110241769) is 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(C3CCN(CC4CC=CCC4)CC3)ncc2C1.

What is the InChIKey of 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is ZKVJHWNTPGDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16(26)25-12-9-20-19(15-25)13-22-21(23-20)18-7-10-24(11-8-18)14-17-5-3-2-4-6-17/h2-3,13,17-18H,4-12,14-15H2,1H3.

What are the key properties of 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 354.50 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 110241769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).