(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

C39H59N5 — CID 142510965

IUPAC(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CC4)C(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C29H39N5.C10H20/c1-6-20(2)21(3)16-26(30-5)27-17-28(23-8-7-9-23)34-19-25(12-13-29(34)31-27)32-14-15-33(22(4)18-32)24-10-11-24;1-5-7-8-10(4)9(3)6-2/h12-13,16-17,19,22,24H,2,6-11,14-15,18H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-16+,30-26+;10-8-
InChIKeyPEASDFPAXIYLEE-JFZWQLARSA-N
MW597.94 g/mol
LogP9.36
Rot. Bonds10

About (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

(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 (PubChem CID 142510965) has the molecular formula C39H59N5 and a molecular weight of 597.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142510965
Molecular FormulaC39H59N5
Molecular Weight597.94 g/mol
Exact Mass597.48
IUPAC Name(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CC4)C(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C29H39N5.C10H20/c1-6-20(2)21(3)16-26(30-5)27-17-28(23-8-7-9-23)34-19-25(12-13-29(34)31-27)32-14-15-33(22(4)18-32)24-10-11-24;1-5-7-8-10(4)9(3)6-2/h12-13,16-17,19,22,24H,2,6-11,14-15,18H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-16+,30-26+;10-8-
InChIKeyPEASDFPAXIYLEE-JFZWQLARSA-N
XLogP9.36
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.94
LogP ≤ 59.36
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CC4)C(C)C3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (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?
The InChIKey is PEASDFPAXIYLEE-JFZWQLARSA-N. The full InChI is InChI=1S/C29H39N5.C10H20/c1-6-20(2)21(3)16-26(30-5)27-17-28(23-8-7-9-23)34-19-25(12-13-29(34)31-27)32-14-15-33(22(4)18-32)24-10-11-24;1-5-7-8-10(4)9(3)6-2/h12-13,16-17,19,22,24H,2,6-11,14-15,18H2,1,3-5H3;8-9H,5-7H2,1-4H3/b21-16+,30-26+;10-8-.
What are the key properties of (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?
(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 has a molecular weight of 597.94 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142510965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).