(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

C35H53N5 — CID 142511414

IUPAC(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C25H33N5.C10H20/c1-5-18(2)19(3)15-22(26-4)23-16-24(20-7-6-8-20)30-17-21(9-10-25(30)28-23)29-13-11-27-12-14-29;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,27H,2,5-8,11-14H2,1,3-4H3;8-9H,5-7H2,1-4H3/b19-15+,26-22+;10-8-
InChIKeyQNQAALFNBRBHLH-RPBOETKGSA-N
MW543.84 g/mol
LogP8.10
Rot. Bonds9

About (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511414) has the molecular formula C35H53N5 and a molecular weight of 543.84 g/mol. Its IUPAC name is (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511414
Molecular FormulaC35H53N5
Molecular Weight543.84 g/mol
Exact Mass543.43
IUPAC Name(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C25H33N5.C10H20/c1-5-18(2)19(3)15-22(26-4)23-16-24(20-7-6-8-20)30-17-21(9-10-25(30)28-23)29-13-11-27-12-14-29;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,27H,2,5-8,11-14H2,1,3-4H3;8-9H,5-7H2,1-4H3/b19-15+,26-22+;10-8-
InChIKeyQNQAALFNBRBHLH-RPBOETKGSA-N
XLogP8.10
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

(3Z,5Z)-N-[(2E,4E,6E)-7-fluoro-4,8-dimethyl-2-[(6E)-5-methylidene-6-[(E)-2-(6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidin-2-yl)but-2-enylidene]-2-pyridinyl]nona-2,4,6,8-tetraen-3-yl]hepta-3,5-dien-2-imine
CID 156403874
N-methyl-7-[(2E,4Z)-6-(1-methylpiperidin-4-yl)hepta-2,4,6-trien-3-yl]-2,3-dihydropyrido[3,4-b]pyrazin-5-amine
CID 132039311
1-cyclobutyl-N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-5,6-dihydroquinazolin-5-yl]methyl]ethenamine
CID 132064841
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-ethylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510937
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene;ethane
CID 142510942
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3,5-trimethyl-4-methylidenehept-2-en-1-imine
CID 142510943
(E)-1-[4-cyclobutylidene-7-(4-cyclopropyl-3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510965
(E)-1-[4-cyclobutylidene-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510967
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510973
3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511023
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511027
(2E)-1-(4-cyclobutylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511030

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511414) is (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is QNQAALFNBRBHLH-RPBOETKGSA-N. The full InChI is InChI=1S/C25H33N5.C10H20/c1-5-18(2)19(3)15-22(26-4)23-16-24(20-7-6-8-20)30-17-21(9-10-25(30)28-23)29-13-11-27-12-14-29;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,27H,2,5-8,11-14H2,1,3-4H3;8-9H,5-7H2,1-4H3/b19-15+,26-22+;10-8-.
What are the key properties of (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
(E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 543.84 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).