(2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

C39H58N4 — CID 142511227

About (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

(2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511227) has the molecular formula C39H58N4 and a molecular weight of 582.92 g/mol. Its IUPAC name is (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511227
• Molecular Formula: C39H58N4
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.47
• IUPAC Name: (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(C4CCC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C29H38N4.C10H20/c1-20(2)21(3)17-26(30-4)27-18-28(23-7-5-8-23)33-19-24(11-12-29(33)31-27)22-13-15-32(16-14-22)25-9-6-10-25;1-5-7-8-10(4)9(3)6-2/h11-12,17-19,22,25H,1,5-10,13-16H2,2-4H3;8-9H,5-7H2,1-4H3/b21-17+,30-26+;10-8-
• InChIKey: AQDGNKTUAJEHPR-IZZZQLSKSA-N
• XLogP: 10.11
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?

The IUPAC name of (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511227) is (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.

What is the SMILES notation for (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?

The canonical SMILES for (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(C4CCC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is AQDGNKTUAJEHPR-IZZZQLSKSA-N. The full InChI is InChI=1S/C29H38N4.C10H20/c1-20(2)21(3)17-26(30-4)27-18-28(23-7-5-8-23)33-19-24(11-12-29(33)31-27)22-13-15-32(16-14-22)25-9-6-10-25;1-5-7-8-10(4)9(3)6-2/h11-12,17-19,22,25H,1,5-10,13-16H2,2-4H3;8-9H,5-7H2,1-4H3/b21-17+,30-26+;10-8-.

What are the key properties of (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?

(2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 582.92 g/mol, XLogP of 10.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).