(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine

C33H50N4 — CID 142511208

IUPAC(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3CCNCC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H30N4.C10H20/c1-15(2)16(3)12-21(24-6)22-13-18(5)27-14-20(11-17(4)23(27)26-22)19-7-9-25-10-8-19;1-5-7-8-10(4)9(3)6-2/h11-14,19,25H,1,5,7-10H2,2-4,6H3;8-9H,5-7H2,1-4H3/b16-12+,24-21+;10-8-
InChIKeyKJRWYWUPACHVOT-XXDCHENFSA-N
MW502.79 g/mol
LogP8.31
Rot. Bonds8

About (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine

(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine (PubChem CID 142511208) has the molecular formula C33H50N4 and a molecular weight of 502.79 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
PubChem CID142511208
Molecular FormulaC33H50N4
Molecular Weight502.79 g/mol
Exact Mass502.40
IUPAC Name(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3CCNCC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H30N4.C10H20/c1-15(2)16(3)12-21(24-6)22-13-18(5)27-14-20(11-17(4)23(27)26-22)19-7-9-25-10-8-19;1-5-7-8-10(4)9(3)6-2/h11-14,19,25H,1,5,7-10H2,2-4,6H3;8-9H,5-7H2,1-4H3/b16-12+,24-21+;10-8-
InChIKeyKJRWYWUPACHVOT-XXDCHENFSA-N
XLogP8.31
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 58.31
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 (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine with MolForge

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Related Compounds

(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine
CID 146504423
(Z)-2-(1-aminoethenyl)-N'-(aminomethyl)-4-fluoro-N-(2-methylimino-3-prop-1-en-2-yl-3,4-dihydro-1H-pyridin-5-yl)pent-2-enimidamide
CID 173739569
(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-4-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511335
N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
CID 91067657
8-Butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 130183252
[1-[C-(6-methyl-2,3-dihydropyrazin-5-yl)-N-[1-(4-piperidin-1-ylcyclohepta-1,3,5-trien-1-yl)ethyl]carbonimidoyl]piperidin-4-yl]methanamine
CID 132038402
N-ethyl-7-[(2Z,4E,6E)-10-methylundeca-2,4,6-trien-4-yl]-2,3-dihydropyrido[3,4-b]pyrazin-5-amine
CID 132038569
1-N-methyl-1-N-[7-(4-piperidin-1-ylcyclohepta-1,3-dien-1-yl)-2,3-dihydropyrido[3,4-b]pyrazin-5-yl]butane-1,3-diamine
CID 132039074
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
13-[1-(3-Methylbutyl)piperidin-3-yl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaene
CID 136419005
[2-methyl-1-[3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)piperidin-1-yl]propylidene]cyanamide
CID 136419141

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine?
The IUPAC name of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine (CID 142511208) is (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine?
The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(C3CCNCC3)C=C(C)C2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine?
The InChIKey is KJRWYWUPACHVOT-XXDCHENFSA-N. The full InChI is InChI=1S/C23H30N4.C10H20/c1-15(2)16(3)12-21(24-6)22-13-18(5)27-14-20(11-17(4)23(27)26-22)19-7-9-25-10-8-19;1-5-7-8-10(4)9(3)6-2/h11-14,19,25H,1,5,7-10H2,2-4,6H3;8-9H,5-7H2,1-4H3/b16-12+,24-21+;10-8-.
What are the key properties of (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine?
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine has a molecular weight of 502.79 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 142511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).