(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

C38H58N4 — CID 142511033

IUPAC(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CC)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C28H38N4.C10H20/c1-6-20(3)21(4)17-25(29-5)26-18-27(23-9-8-10-23)32-19-24(11-12-28(32)30-26)22-13-15-31(7-2)16-14-22;1-5-7-8-10(4)9(3)6-2/h11-12,17-19,22H,3,6-10,13-16H2,1-2,4-5H3;8-9H,5-7H2,1-4H3/b21-17+,29-25+;10-8-
InChIKeyOARWFPQQVLAVCZ-LUWQNGOSSA-N
MW570.91 g/mol
LogP9.97
Rot. Bonds10

About (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

(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 (PubChem CID 142511033) has the molecular formula C38H58N4 and a molecular weight of 570.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142511033
Molecular FormulaC38H58N4
Molecular Weight570.91 g/mol
Exact Mass570.47
IUPAC Name(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
SMILESC=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CC)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C28H38N4.C10H20/c1-6-20(3)21(4)17-25(29-5)26-18-27(23-9-8-10-23)32-19-24(11-12-28(32)30-26)22-13-15-31(7-2)16-14-22;1-5-7-8-10(4)9(3)6-2/h11-12,17-19,22H,3,6-10,13-16H2,1-2,4-5H3;8-9H,5-7H2,1-4H3/b21-17+,29-25+;10-8-
InChIKeyOARWFPQQVLAVCZ-LUWQNGOSSA-N
XLogP9.97
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC)/C(C)=C/C(=N\C)C1=CC(=C2CCC2)N2C=C(C3CCN(CC)CC3)C=CC2=N1.CCC/C=C(/C)C(C)CC.
What is the InChIKey of (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?
The InChIKey is OARWFPQQVLAVCZ-LUWQNGOSSA-N. The full InChI is InChI=1S/C28H38N4.C10H20/c1-6-20(3)21(4)17-25(29-5)26-18-27(23-9-8-10-23)32-19-24(11-12-28(32)30-26)22-13-15-31(7-2)16-14-22;1-5-7-8-10(4)9(3)6-2/h11-12,17-19,22H,3,6-10,13-16H2,1-2,4-5H3;8-9H,5-7H2,1-4H3/b21-17+,29-25+;10-8-.
What are the key properties of (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?
(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 has a molecular weight of 570.91 g/mol, XLogP of 9.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142511033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).