(Z)-3,4-dimethyloct-4-ene;(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

C37H58FN5 — CID 142511317

IUPAC(Z)-3,4-dimethyloct-4-ene;(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(N3CCN(CCF)[C@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H38FN5.C10H20/c1-7-9-23-17-26(25(29-6)16-21(4)20(3)8-2)30-27-11-10-24(19-33(23)27)32-15-14-31(13-12-28)22(5)18-32;1-5-7-8-10(4)9(3)6-2/h9-11,16-17,19,22H,3,7-8,12-15,18H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b21-16+,23-9+,29-25+;10-8-/t22-;/m1./s1
InChIKeyAVOOEJHDUMEPGB-JUMXOTTFSA-N
MW591.90 g/mol
LogP9.03
Rot. Bonds12

About (Z)-3,4-dimethyloct-4-ene;(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

(Z)-3,4-dimethyloct-4-ene;(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 (PubChem CID 142511317) has the molecular formula C37H58FN5 and a molecular weight of 591.90 g/mol. Its IUPAC name is (Z)-3,4-dimethyloct-4-ene;(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.

Molecular Properties

Compound Name(Z)-3,4-dimethyloct-4-ene;(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
PubChem CID142511317
Molecular FormulaC37H58FN5
Molecular Weight591.90 g/mol
Exact Mass591.47
IUPAC Name(Z)-3,4-dimethyloct-4-ene;(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(N3CCN(CCF)[C@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C27H38FN5.C10H20/c1-7-9-23-17-26(25(29-6)16-21(4)20(3)8-2)30-27-11-10-24(19-33(23)27)32-15-14-31(13-12-28)22(5)18-32;1-5-7-8-10(4)9(3)6-2/h9-11,16-17,19,22H,3,7-8,12-15,18H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b21-16+,23-9+,29-25+;10-8-/t22-;/m1./s1
InChIKeyAVOOEJHDUMEPGB-JUMXOTTFSA-N
XLogP9.03
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 59.03
H-Bond Donors ≤ 50
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;(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 with MolForge

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Related Compounds

(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
(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
(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
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-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 142510973
2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
CID 142510993
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylazetidin-3-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510996
(E)-1-[4-cyclobutylidene-7-(4-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 142511027
(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
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-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
CID 142511076
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511096

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethyloct-4-ene;(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?
The IUPAC name of (Z)-3,4-dimethyloct-4-ene;(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 142511317) is (Z)-3,4-dimethyloct-4-ene;(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.
What is the SMILES notation for (Z)-3,4-dimethyloct-4-ene;(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?
The canonical SMILES for (Z)-3,4-dimethyloct-4-ene;(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 is C=C(CC)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(N3CCN(CCF)[C@H](C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (Z)-3,4-dimethyloct-4-ene;(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?
The InChIKey is AVOOEJHDUMEPGB-JUMXOTTFSA-N. The full InChI is InChI=1S/C27H38FN5.C10H20/c1-7-9-23-17-26(25(29-6)16-21(4)20(3)8-2)30-27-11-10-24(19-33(23)27)32-15-14-31(13-12-28)22(5)18-32;1-5-7-8-10(4)9(3)6-2/h9-11,16-17,19,22H,3,7-8,12-15,18H2,1-2,4-6H3;8-9H,5-7H2,1-4H3/b21-16+,23-9+,29-25+;10-8-/t22-;/m1./s1.
What are the key properties of (Z)-3,4-dimethyloct-4-ene;(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?
(Z)-3,4-dimethyloct-4-ene;(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 has a molecular weight of 591.90 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethyloct-4-ene;(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 is sourced from PubChem (CID 142511317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).