(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

C37H54N4 — CID 142511328

IUPAC(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H34N4.C10H20/c1-5-7-19(2)20(3)16-24(28-4)25-17-26(22-8-6-9-22)31-18-23(10-11-27(31)30-25)21-12-14-29-15-13-21;1-5-7-8-10(4)9(3)6-2/h10-12,16-18,29H,2,5-9,13-15H2,1,3-4H3;8-9H,5-7H2,1-4H3/b20-16+,28-24+;10-8-
InChIKeyBXQKGGFXBYZDHL-KSXNEOHSSA-N
MW554.87 g/mol
LogP9.55
Rot. Bonds10

About (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene

(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511328) has the molecular formula C37H54N4 and a molecular weight of 554.87 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511328
Molecular FormulaC37H54N4
Molecular Weight554.87 g/mol
Exact Mass554.43
IUPAC Name(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H34N4.C10H20/c1-5-7-19(2)20(3)16-24(28-4)25-17-26(22-8-6-9-22)31-18-23(10-11-27(31)30-25)21-12-14-29-15-13-21;1-5-7-8-10(4)9(3)6-2/h10-12,16-18,29H,2,5-9,13-15H2,1,3-4H3;8-9H,5-7H2,1-4H3/b20-16+,28-24+;10-8-
InChIKeyBXQKGGFXBYZDHL-KSXNEOHSSA-N
XLogP9.55
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 59.55
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 (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

(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
7-[4-[2-cyclobutylethyl(propyl)amino]cyclohepta-1,3,5-trien-1-yl]-N-methyl-2,3-dihydropyrido[3,4-b]pyrazin-5-amine
CID 132038449
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-(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
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
(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
(E)-1-[4-cyclobutylidene-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511033
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (CID 142511328) is (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(CCC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is BXQKGGFXBYZDHL-KSXNEOHSSA-N. The full InChI is InChI=1S/C27H34N4.C10H20/c1-5-7-19(2)20(3)16-24(28-4)25-17-26(22-8-6-9-22)31-18-23(10-11-27(31)30-25)21-12-14-29-15-13-21;1-5-7-8-10(4)9(3)6-2/h10-12,16-18,29H,2,5-9,13-15H2,1,3-4H3;8-9H,5-7H2,1-4H3/b20-16+,28-24+;10-8-.
What are the key properties of (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 554.87 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).