N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene

C38H59N5 — CID 142511069

About N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene

N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511069) has the molecular formula C38H59N5 and a molecular weight of 585.93 g/mol. Its IUPAC name is N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511069
• Molecular Formula: C38H59N5
• Molecular Weight: 585.93 g/mol
• Exact Mass: 585.48
• IUPAC Name: N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CC(CN(CC)CC)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C28H39N5.C10H20/c1-7-31(8-2)16-22-17-32(18-22)24-12-13-28-30-26(25(29-6)14-21(5)20(3)4)15-27(33(28)19-24)23-10-9-11-23;1-5-7-8-10(4)9(3)6-2/h12-15,19,22H,3,7-11,16-18H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b21-14+,29-25+;10-8-
• InChIKey: SRXSOMRDDZVYQU-HAAGQIBESA-N
• XLogP: 9.08
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene?

The IUPAC name of N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene (CID 142511069) is N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene.

What is the SMILES notation for N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene?

The canonical SMILES for N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CC(CN(CC)CC)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene?

The InChIKey is SRXSOMRDDZVYQU-HAAGQIBESA-N. The full InChI is InChI=1S/C28H39N5.C10H20/c1-7-31(8-2)16-22-17-32(18-22)24-12-13-28-30-26(25(29-6)14-21(5)20(3)4)15-27(33(28)19-24)23-10-9-11-23;1-5-7-8-10(4)9(3)6-2/h12-15,19,22H,3,7-11,16-18H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b21-14+,29-25+;10-8-.

What are the key properties of N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene?

N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 585.93 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]azetidin-3-yl]methyl]-N-ethylethanamine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).