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

C38H57N5O — CID 142511237

IUPAC(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C28H37N5O.C10H20/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3;8-9H,5-7H2,1-4H3/b21-15+,29-25+;10-8-
InChIKeyQQYIDSZYYHDKHW-WMLQDIBRSA-N
MW599.91 g/mol
LogP8.21
Rot. Bonds10

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

(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142511237) has the molecular formula C38H57N5O and a molecular weight of 599.91 g/mol. Its IUPAC name is (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound Name(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142511237
Molecular FormulaC38H57N5O
Molecular Weight599.91 g/mol
Exact Mass599.46
IUPAC Name(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C28H37N5O.C10H20/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3;8-9H,5-7H2,1-4H3/b21-15+,29-25+;10-8-
InChIKeyQQYIDSZYYHDKHW-WMLQDIBRSA-N
XLogP8.21
TPSA43.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.91
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Related Compounds

2-[(2R)-4-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-2-methylpiperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene
CID 142510944
(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
(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
(Z)-3,4-dimethyloct-4-ene;2-[4-[4-methylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 142511087
2-[4-[2-[(2E,4E,5Z)-6,7-dimethyl-4-(2-methyl-1-prop-1-en-2-ylbutylidene)nona-2,5-dien-2-yl]-4-methylidenepyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 142511171
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol;(Z)-3,4-dimethyloct-4-ene
CID 142511442
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenehex-1-enyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 170021173
(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511238
2-[4-[4-cyclobutylidene-2-[N-methyl-C-[(1E)-2-methylbuta-1,3-dienyl]carbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
CID 142511443

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-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 142511237) is (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4COC4)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is QQYIDSZYYHDKHW-WMLQDIBRSA-N. The full InChI is InChI=1S/C28H37N5O.C10H20/c1-5-20(2)21(3)15-25(29-4)26-16-27(22-7-6-8-22)33-17-23(9-10-28(33)30-26)31-11-13-32(14-12-31)24-18-34-19-24;1-5-7-8-10(4)9(3)6-2/h9-10,15-17,24H,2,5-8,11-14,18-19H2,1,3-4H3;8-9H,5-7H2,1-4H3/b21-15+,29-25+;10-8-.
What are the key properties of (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene?
(E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 599.91 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-cyclobutylidene-7-[4-(oxetan-3-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142511237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).