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

C34H53N5O2 — CID 142511290

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

(Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511290) has the molecular formula C34H53N5O2 and a molecular weight of 563.83 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511290
• Molecular Formula: C34H53N5O2
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.42
• IUPAC Name: (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C(CCC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C24H33N5O2.C10H20/c1-5-6-18(2)19(3)15-21(25-4)22-16-24(31)29-17-20(7-8-23(29)26-22)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,2,5-6,9-14H2,1,3-4H3;8-9H,5-7H2,1-4H3/b19-15+,25-21+;10-8-
• InChIKey: SBRQKVDFMLXXFF-RQQNDOBWSA-N
• XLogP: 6.31
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one (CID 142511290) is (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one is C=C(CCC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCO)CC3)ccc2n1.CCC/C=C(/C)C(C)CC.

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

The InChIKey is SBRQKVDFMLXXFF-RQQNDOBWSA-N. The full InChI is InChI=1S/C24H33N5O2.C10H20/c1-5-6-18(2)19(3)15-21(25-4)22-16-24(31)29-17-20(7-8-23(29)26-22)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,2,5-6,9-14H2,1,3-4H3;8-9H,5-7H2,1-4H3/b19-15+,25-21+;10-8-.

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

(Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 563.83 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-dimethyloct-4-ene;7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).