(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

C36H54N4 — CID 142511148

IUPAC(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CC2)N2C=C(C3C[C@H](C)N[C@@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C26H34N4.C10H20/c1-16(2)17(3)11-23(27-6)24-14-25(20-7-8-20)30-15-21(9-10-26(30)29-24)22-12-18(4)28-19(5)13-22;1-5-7-8-10(4)9(3)6-2/h9-11,14-15,18-19,22,28H,1,7-8,12-13H2,2-6H3;8-9H,5-7H2,1-4H3/b17-11+,27-23+;10-8-/t18-,19-;/m0./s1
InChIKeyFZHFADCZZUXGAT-MGKNMXKVSA-N
MW542.86 g/mol
LogP9.23
Rot. Bonds8

About (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene

(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511148) has the molecular formula C36H54N4 and a molecular weight of 542.86 g/mol. Its IUPAC name is (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511148
Molecular FormulaC36H54N4
Molecular Weight542.86 g/mol
Exact Mass542.43
IUPAC Name(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CC2)N2C=C(C3C[C@H](C)N[C@@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C26H34N4.C10H20/c1-16(2)17(3)11-23(27-6)24-14-25(20-7-8-20)30-15-21(9-10-26(30)29-24)22-12-18(4)28-19(5)13-22;1-5-7-8-10(4)9(3)6-2/h9-11,14-15,18-19,22,28H,1,7-8,12-13H2,2-6H3;8-9H,5-7H2,1-4H3/b17-11+,27-23+;10-8-/t18-,19-;/m0./s1
InChIKeyFZHFADCZZUXGAT-MGKNMXKVSA-N
XLogP9.23
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

N'-(6-cyclopropyl-3-ethyl-2,3-dihydropyridin-4-yl)-3-methyl-N-[4-methyl-7-(5-methylcyclohexa-1,5-dien-1-yl)-1-(3-methylidenepiperidin-1-yl)hept-6-enylidene]pentanimidamide
CID 91419634
1-cyclobutyl-N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-5,6-dihydroquinazolin-5-yl]methyl]ethenamine
CID 132064841
N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine
CID 139420184
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-(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
(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
butane;(2E)-1-[7-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511049
4-cyclopropylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-N-(2-methylpropyl)-N-pentylpyrido[1,2-a]pyrimidin-7-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511081
(E)-1-(4-cyclopropylidene-9-methyl-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511150
4-cyclobutylidene-2-[5-cyclopropyl-1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidine
CID 142511178

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511148) is (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CC2)N2C=C(C3C[C@H](C)N[C@@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is FZHFADCZZUXGAT-MGKNMXKVSA-N. The full InChI is InChI=1S/C26H34N4.C10H20/c1-16(2)17(3)11-23(27-6)24-14-25(20-7-8-20)30-15-21(9-10-26(30)29-24)22-12-18(4)28-19(5)13-22;1-5-7-8-10(4)9(3)6-2/h9-11,14-15,18-19,22,28H,1,7-8,12-13H2,2-6H3;8-9H,5-7H2,1-4H3/b17-11+,27-23+;10-8-/t18-,19-;/m0./s1.
What are the key properties of (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene?
(2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 542.86 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-cyclopropylidene-7-[(2S,6S)-2,6-dimethylpiperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).