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

C26H32N4O3 — CID 136795889

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

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136795889) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136795889
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(CN2CCc3nc(C4CCCN4C(=O)C4CC=CCC4)[nH]c(=O)c3C2)cc1
• InChI: InChI=1S/C26H32N4O3/c1-33-20-11-9-18(10-12-20)16-29-15-13-22-21(17-29)25(31)28-24(27-22)23-8-5-14-30(23)26(32)19-6-3-2-4-7-19/h2-3,9-12,19,23H,4-8,13-17H2,1H3,(H,27,28,31)
• InChIKey: BNQWYXJCFUPZJG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.36
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-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136795889) is 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(C4CCCN4C(=O)C4CC=CCC4)[nH]c(=O)c3C2)cc1.

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

The InChIKey is BNQWYXJCFUPZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-33-20-11-9-18(10-12-20)16-29-15-13-22-21(17-29)25(31)28-24(27-22)23-8-5-14-30(23)26(32)19-6-3-2-4-7-19/h2-3,9-12,19,23H,4-8,13-17H2,1H3,(H,27,28,31).

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

2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136795889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).