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

C38H59N5O — CID 142511137

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

2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511137) has the molecular formula C38H59N5O and a molecular weight of 601.92 g/mol. Its IUPAC name is 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

• Compound Name: 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene
• PubChem CID: 142511137
• Molecular Formula: C38H59N5O
• Molecular Weight: 601.92 g/mol
• Exact Mass: 601.47
• IUPAC Name: 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene
• SMILES: C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(NCCO)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C28H39N5O.C10H20/c1-20(2)21(3)17-24(29-5)25-18-26(22-7-6-8-22)33-19-23(9-10-27(33)31-25)32-14-11-28(4,12-15-32)30-13-16-34;1-5-7-8-10(4)9(3)6-2/h9-10,17-19,30,34H,1,6-8,11-16H2,2-5H3;8-9H,5-7H2,1-4H3/b21-17+,29-24+;10-8-
• InChIKey: BWMYCROEPHCNEN-UDOOGDFQSA-N
• XLogP: 8.24
• TPSA: 63.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.92
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene (CID 142511137) is 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene.

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

The canonical SMILES for 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCC(C)(NCCO)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

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

The InChIKey is BWMYCROEPHCNEN-UDOOGDFQSA-N. The full InChI is InChI=1S/C28H39N5O.C10H20/c1-20(2)21(3)17-24(29-5)25-18-26(22-7-6-8-22)33-19-23(9-10-27(33)31-25)32-14-11-28(4,12-15-32)30-13-16-34;1-5-7-8-10(4)9(3)6-2/h9-10,17-19,30,34H,1,6-8,11-16H2,2-5H3;8-9H,5-7H2,1-4H3/b21-17+,29-24+;10-8-.

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

2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 601.92 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-4-methylpiperidin-4-yl]amino]ethanol;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).