(Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

C34H53N5O — CID 142511087

About (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

(Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (PubChem CID 142511087) has the molecular formula C34H53N5O and a molecular weight of 547.83 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• PubChem CID: 142511087
• Molecular Formula: C34H53N5O
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.43
• IUPAC Name: (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
• SMILES: C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CCN(CCO)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C24H33N5O.C10H20/c1-6-18(2)19(3)15-22(25-5)23-16-20(4)29-17-21(7-8-24(29)26-23)28-11-9-27(10-12-28)13-14-30;1-5-7-8-10(4)9(3)6-2/h7-8,15-17,30H,2,4,6,9-14H2,1,3,5H3;8-9H,5-7H2,1-4H3/b19-15+,25-22+;10-8-
• InChIKey: PBBRZVHHAVCMBP-VPQXFRPUSA-N
• XLogP: 6.88
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
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 (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The IUPAC name of (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (CID 142511087) is (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CCN(CCO)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.

What is the InChIKey of (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

The InChIKey is PBBRZVHHAVCMBP-VPQXFRPUSA-N. The full InChI is InChI=1S/C24H33N5O.C10H20/c1-6-18(2)19(3)15-22(25-5)23-16-20(4)29-17-21(7-8-24(29)26-23)28-11-9-27(10-12-28)13-14-30;1-5-7-8-10(4)9(3)6-2/h7-8,15-17,30H,2,4,6,9-14H2,1,3,5H3;8-9H,5-7H2,1-4H3/b19-15+,25-22+;10-8-.

What are the key properties of (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?

(Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol has a molecular weight of 547.83 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 142511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).