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

C19H21N5O — CID 53251527

IUPAC3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCCC(COc2c(C#N)ncc3[nH]c4ncccc4c23)C1
InChIInChI=1S/C19H21N5O/c1-2-24-8-4-5-13(11-24)12-25-18-15(9-20)22-10-16-17(18)14-6-3-7-21-19(14)23-16/h3,6-7,10,13H,2,4-5,8,11-12H2,1H3,(H,21,23)
InChIKeyCOWPKIUPLRQOEY-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.09
Rot. Bonds4

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

3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 53251527) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-3-yl)methoxy]-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-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID53251527
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCCC(COc2c(C#N)ncc3[nH]c4ncccc4c23)C1
InChIInChI=1S/C19H21N5O/c1-2-24-8-4-5-13(11-24)12-25-18-15(9-20)22-10-16-17(18)14-6-3-7-21-19(14)23-16/h3,6-7,10,13H,2,4-5,8,11-12H2,1H3,(H,21,23)
InChIKeyCOWPKIUPLRQOEY-UHFFFAOYSA-N
XLogP3.09
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 76750465
3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266788
3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365202
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 75992195
3-(1-ethylpiperidin-4-yl)oxy-12-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266612
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
3-(1-ethylpiperidin-4-yl)oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266344
13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53251988
3-(4-hydroxy-4-methylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251213
3-bromo-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;bis(3-cyclopentyloxy-12-(1-methylpyrazol-4-yl)-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)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(2-methoxyethoxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;methyl 4-cyano-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate
CID 161211092
3-(1-butylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-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)methylamino]-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)-methylamino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpiperidin-3-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(1S,2R)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 157116104
12-(3-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266716

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-3-yl)methoxy]-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-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 53251527) is 3-[(1-ethylpiperidin-3-yl)methoxy]-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-3-yl)methoxy]-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-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCCC(COc2c(C#N)ncc3[nH]c4ncccc4c23)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is COWPKIUPLRQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-24-8-4-5-13(11-24)12-25-18-15(9-20)22-10-16-17(18)14-6-3-7-21-19(14)23-16/h3,6-7,10,13H,2,4-5,8,11-12H2,1H3,(H,21,23).
What are the key properties of 3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-[(1-ethylpiperidin-3-yl)methoxy]-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 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-3-yl)methoxy]-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 53251527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).