(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

C34H51N5 — CID 142511030

IUPAC(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
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCNCC3)N=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C24H31N5.C10H20/c1-16(2)17(3)12-20(25-4)21-13-23(19-6-5-7-19)29-15-22(27-14-24(29)28-21)18-8-10-26-11-9-18;1-5-7-8-10(4)9(3)6-2/h12-15,18,26H,1,5-11H2,2-4H3;8-9H,5-7H2,1-4H3/b17-12+,25-20+;10-8-
InChIKeyPSNLMBQEOZYCLW-JFEFHRBKSA-N
MW529.82 g/mol
LogP8.32
Rot. Bonds8

About (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

(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 (PubChem CID 142511030) has the molecular formula C34H51N5 and a molecular weight of 529.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142511030
Molecular FormulaC34H51N5
Molecular Weight529.82 g/mol
Exact Mass529.41
IUPAC Name(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
SMILESC=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCNCC3)N=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C24H31N5.C10H20/c1-16(2)17(3)12-20(25-4)21-13-23(19-6-5-7-19)29-15-22(27-14-24(29)28-21)18-8-10-26-11-9-18;1-5-7-8-10(4)9(3)6-2/h12-15,18,26H,1,5-11H2,2-4H3;8-9H,5-7H2,1-4H3/b17-12+,25-20+;10-8-
InChIKeyPSNLMBQEOZYCLW-JFEFHRBKSA-N
XLogP8.32
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 58.32
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCNCC3)N=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (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?
The InChIKey is PSNLMBQEOZYCLW-JFEFHRBKSA-N. The full InChI is InChI=1S/C24H31N5.C10H20/c1-16(2)17(3)12-20(25-4)21-13-23(19-6-5-7-19)29-15-22(27-14-24(29)28-21)18-8-10-26-11-9-18;1-5-7-8-10(4)9(3)6-2/h12-15,18,26H,1,5-11H2,2-4H3;8-9H,5-7H2,1-4H3/b17-12+,25-20+;10-8-.
What are the key properties of (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?
(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 has a molecular weight of 529.82 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142511030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).