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

C35H52N4 — CID 142511249

About (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511249) has the molecular formula C35H52N4 and a molecular weight of 528.83 g/mol. Its IUPAC name is (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511249
• Molecular Formula: C35H52N4
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.42
• IUPAC Name: (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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(C3CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C25H32N4.C10H20/c1-17(2)18(3)14-22(26-4)23-15-24(20-6-5-7-20)29-16-21(8-9-25(29)28-23)19-10-12-27-13-11-19;1-5-7-8-10(4)9(3)6-2/h8-9,14-16,19,27H,1,5-7,10-13H2,2-4H3;8-9H,5-7H2,1-4H3/b18-14+,26-22+;10-8-
• InChIKey: KGFBSMQIAUMZDW-FOUFKAFUSA-N
• XLogP: 8.85
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
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-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511249) is (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[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(C3CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

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

The InChIKey is KGFBSMQIAUMZDW-FOUFKAFUSA-N. The full InChI is InChI=1S/C25H32N4.C10H20/c1-17(2)18(3)14-22(26-4)23-15-24(20-6-5-7-20)29-16-21(8-9-25(29)28-23)19-10-12-27-13-11-19;1-5-7-8-10(4)9(3)6-2/h8-9,14-16,19,27H,1,5-7,10-13H2,2-4H3;8-9H,5-7H2,1-4H3/b18-14+,26-22+;10-8-.

What are the key properties of (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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-piperidin-4-ylpyrido[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 528.83 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrido[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 142511249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).