(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine

C32H49N5 — CID 142511432

IUPAC(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CC(C)NC(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C22H29N5.C10H20/c1-7-15(2)10-20(23-6)21-11-18(5)27-14-19(8-9-22(27)25-21)26-12-16(3)24-17(4)13-26;1-5-7-8-10(4)9(3)6-2/h7-11,14,16-17,24H,1,5,12-13H2,2-4,6H3;8-9H,5-7H2,1-4H3/b15-10+,23-20+;10-8-
InChIKeyBHYUWSBQKQWXJR-KXZMGTCJSA-N
MW503.78 g/mol
LogP7.17
Rot. Bonds8

About (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine

(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine (PubChem CID 142511432) has the molecular formula C32H49N5 and a molecular weight of 503.78 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine
PubChem CID142511432
Molecular FormulaC32H49N5
Molecular Weight503.78 g/mol
Exact Mass503.40
IUPAC Name(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CC(C)NC(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C22H29N5.C10H20/c1-7-15(2)10-20(23-6)21-11-18(5)27-14-19(8-9-22(27)25-21)26-12-16(3)24-17(4)13-26;1-5-7-8-10(4)9(3)6-2/h7-11,14,16-17,24H,1,5,12-13H2,2-4,6H3;8-9H,5-7H2,1-4H3/b15-10+,23-20+;10-8-
InChIKeyBHYUWSBQKQWXJR-KXZMGTCJSA-N
XLogP7.17
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 57.17
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 (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine 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
(E)-1-[(4E)-7-[(3R)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-4-propylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511318
[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-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
N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine
CID 139506711
(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
CID 142085184
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine?
The IUPAC name of (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine (CID 142511432) is (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine.
What is the SMILES notation for (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine?
The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine is C=C/C(C)=C/C(=N\C)C1=CC(=C)N2C=C(N3CC(C)NC(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine?
The InChIKey is BHYUWSBQKQWXJR-KXZMGTCJSA-N. The full InChI is InChI=1S/C22H29N5.C10H20/c1-7-15(2)10-20(23-6)21-11-18(5)27-14-19(8-9-22(27)25-21)26-12-16(3)24-17(4)13-26;1-5-7-8-10(4)9(3)6-2/h7-11,14,16-17,24H,1,5,12-13H2,2-4,6H3;8-9H,5-7H2,1-4H3/b15-10+,23-20+;10-8-.
What are the key properties of (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine?
(Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine has a molecular weight of 503.78 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethyloct-4-ene;(2E)-1-[7-(3,5-dimethylpiperazin-1-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142511432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).