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5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C26H29N5 — CID 134254195

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC=C(C1=CN=C(N2CCC2)CC1)N1CC(C)CC(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C26H29N5/c1-18-13-22(23-8-6-20(14-27)26-24(23)5-3-10-28-26)17-31(16-18)19(2)21-7-9-25(29-15-21)30-11-4-12-30/h3,5-6,8,10,15,18,22H,2,4,7,9,11-13,16-17H2,1H3
InChIKeyGLDHBWMTKZSVKE-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.83
Rot. Bonds3

About 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134254195) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134254195
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC=C(C1=CN=C(N2CCC2)CC1)N1CC(C)CC(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C26H29N5/c1-18-13-22(23-8-6-20(14-27)26-24(23)5-3-10-28-26)17-31(16-18)19(2)21-7-9-25(29-15-21)30-11-4-12-30/h3,5-6,8,10,15,18,22H,2,4,7,9,11-13,16-17H2,1H3
InChIKeyGLDHBWMTKZSVKE-UHFFFAOYSA-N
XLogP4.83
TPSA55.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 134254195) is 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is C=C(C1=CN=C(N2CCC2)CC1)N1CC(C)CC(c2ccc(C#N)c3ncccc23)C1.
What is the InChIKey of 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is GLDHBWMTKZSVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-18-13-22(23-8-6-20(14-27)26-24(23)5-3-10-28-26)17-31(16-18)19(2)21-7-9-25(29-15-21)30-11-4-12-30/h3,5-6,8,10,15,18,22H,2,4,7,9,11-13,16-17H2,1H3.
What are the key properties of 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 411.55 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[2-(azetidin-1-yl)-3,4-dihydropyridin-5-yl]ethenyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134254195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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