2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene

C33H47N3 — CID 142511349

IUPAC2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=C\C)C1=CC(=C)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H27N3.C10H20/c1-6-19(13-17(4)16(2)3)22-14-18(5)26-15-21(7-8-23(26)25-22)20-9-11-24-12-10-20;1-5-7-8-10(4)9(3)6-2/h6-9,13-15,24H,2,5,10-12H2,1,3-4H3;8-9H,5-7H2,1-4H3/b17-13+,19-6+;10-8-
InChIKeyUARIPXACBVZVLT-LSLDISPKSA-N
MW485.76 g/mol
LogP8.72
Rot. Bonds8

About 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene

2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511349) has the molecular formula C33H47N3 and a molecular weight of 485.76 g/mol. Its IUPAC name is 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511349
Molecular FormulaC33H47N3
Molecular Weight485.76 g/mol
Exact Mass485.38
IUPAC Name2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=C\C)C1=CC(=C)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C23H27N3.C10H20/c1-6-19(13-17(4)16(2)3)22-14-18(5)26-15-21(7-8-23(26)25-22)20-9-11-24-12-10-20;1-5-7-8-10(4)9(3)6-2/h6-9,13-15,24H,2,5,10-12H2,1,3-4H3;8-9H,5-7H2,1-4H3/b17-13+,19-6+;10-8-
InChIKeyUARIPXACBVZVLT-LSLDISPKSA-N
XLogP8.72
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

(2E)-N'-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)-4-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,5-dienimidamide
CID 90813969
1-But-1-en-2-yl-5-piperidin-4-ylpyridin-2-imine
CID 123286517
1-But-1-en-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-2-imine
CID 123811988
(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
CID 123824883
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
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
6-[2-(3,4-dihydropyridin-3-yl)-4-methylimino-8,8a-dihydro-3H-quinazolin-6-yl]cyclohexa-1,3-dien-1-amine
CID 137285048
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
5-ethenyl-6-methylidene-2-(1-methylpiperidin-4-yl)-4-prop-1-en-2-yl-1H-pyrimidine
CID 142187236
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-(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 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene (CID 142511349) is 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=C\C)C1=CC(=C)N2C=C(C3=CCNCC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is UARIPXACBVZVLT-LSLDISPKSA-N. The full InChI is InChI=1S/C23H27N3.C10H20/c1-6-19(13-17(4)16(2)3)22-14-18(5)26-15-21(7-8-23(26)25-22)20-9-11-24-12-10-20;1-5-7-8-10(4)9(3)6-2/h6-9,13-15,24H,2,5,10-12H2,1,3-4H3;8-9H,5-7H2,1-4H3/b17-13+,19-6+;10-8-.
What are the key properties of 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene?
2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 485.76 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).