(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

C38H57FN4 — CID 142511334

About (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511334) has the molecular formula C38H57FN4 and a molecular weight of 588.90 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511334
• Molecular Formula: C38H57FN4
• Molecular Weight: 588.90 g/mol
• Exact Mass: 588.46
• IUPAC Name: (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CCF)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C28H37FN4.C10H20/c1-5-20(2)21(3)17-25(30-4)26-18-27(23-7-6-8-23)33-19-24(9-10-28(33)31-26)22-11-14-32(15-12-22)16-13-29;1-5-7-8-10(4)9(3)6-2/h9-10,17-19,22H,2,5-8,11-16H2,1,3-4H3;8-9H,5-7H2,1-4H3/b21-17+,30-25+;10-8-
• InChIKey: WDMSPHQLQFZAKM-SIGMXBETSA-N
• XLogP: 9.92
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.90
LogP ≤ 5	9.92
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 (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?

The IUPAC name of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511334) is (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?

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

What is the InChIKey of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is WDMSPHQLQFZAKM-SIGMXBETSA-N. The full InChI is InChI=1S/C28H37FN4.C10H20/c1-5-20(2)21(3)17-25(30-4)26-18-27(23-7-6-8-23)33-19-24(9-10-28(33)31-26)22-11-14-32(15-12-22)16-13-29;1-5-7-8-10(4)9(3)6-2/h9-10,17-19,22H,2,5-8,11-16H2,1,3-4H3;8-9H,5-7H2,1-4H3/b21-17+,30-25+;10-8-.

What are the key properties of (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?

(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 588.90 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).