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

C35H55N5O — CID 142511371

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

(Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511371) has the molecular formula C35H55N5O and a molecular weight of 561.86 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511371
• Molecular Formula: C35H55N5O
• Molecular Weight: 561.86 g/mol
• Exact Mass: 561.44
• IUPAC Name: (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C(CC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCC)[C@H](C)C3)ccc2n1.CCC/C=C(/C)C(C)CC
• InChI: InChI=1S/C25H35N5O.C10H20/c1-7-11-28-12-13-29(16-20(28)5)21-9-10-24-27-23(15-25(31)30(24)17-21)22(26-6)14-19(4)18(3)8-2;1-5-7-8-10(4)9(3)6-2/h9-10,14-15,17,20H,3,7-8,11-13,16H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b19-14+,26-22+;10-8-/t20-;/m1./s1
• InChIKey: IBQIRMDXCOQURZ-ATUNATITSA-N
• XLogP: 7.73
• TPSA: 53.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511371) is (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(CC)/C(C)=C/C(=N\C)c1cc(=O)n2cc(N3CCN(CCC)[C@H](C)C3)ccc2n1.CCC/C=C(/C)C(C)CC.

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

The InChIKey is IBQIRMDXCOQURZ-ATUNATITSA-N. The full InChI is InChI=1S/C25H35N5O.C10H20/c1-7-11-28-12-13-29(16-20(28)5)21-9-10-24-27-23(15-25(31)30(24)17-21)22(26-6)14-19(4)18(3)8-2;1-5-7-8-10(4)9(3)6-2/h9-10,14-15,17,20H,3,7-8,11-13,16H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b19-14+,26-22+;10-8-/t20-;/m1./s1.

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

(Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 561.86 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-dimethyloct-4-ene;2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-7-[(3R)-3-methyl-4-propylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).