3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C19H21N5O — CID 58365168

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1
InChIInChI=1S/C19H21N5O/c1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16/h8,10-11,13H,3-7H2,1-2H3,(H,22,23)
InChIKeyWPWDZOCRBVSOSS-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.15
Rot. Bonds3

About 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58365168) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58365168
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1
InChIInChI=1S/C19H21N5O/c1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16/h8,10-11,13H,3-7H2,1-2H3,(H,22,23)
InChIKeyWPWDZOCRBVSOSS-UHFFFAOYSA-N
XLogP3.15
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58365168) is 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is WPWDZOCRBVSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-3-24-6-4-13(5-7-24)25-18-15(9-20)21-11-16-17(18)14-8-12(2)10-22-19(14)23-16/h8,10-11,13H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)oxy-12-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58365168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).