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

C17H17N5O — CID 53251213

IUPAC3-(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
SMILESCC1(O)CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1
InChIInChI=1S/C17H17N5O/c1-17(23)4-7-22(8-5-17)15-12(9-18)20-10-13-14(15)11-3-2-6-19-16(11)21-13/h2-3,6,10,23H,4-5,7-8H2,1H3,(H,19,21)
InChIKeyBSTJHDJWYKFNNU-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.33
Rot. Bonds1

About 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

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 (PubChem CID 53251213) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID53251213
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-(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
SMILESCC1(O)CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1
InChIInChI=1S/C17H17N5O/c1-17(23)4-7-22(8-5-17)15-12(9-18)20-10-13-14(15)11-3-2-6-19-16(11)21-13/h2-3,6,10,23H,4-5,7-8H2,1H3,(H,19,21)
InChIKeyBSTJHDJWYKFNNU-UHFFFAOYSA-N
XLogP2.33
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-(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-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-[(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
12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365204
3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942501
12-bromo-3-[4-(diethylamino)piperidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266811
4-(2-hydroxy-2-methyl-7-azaspiro[3.5]nonan-7-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
CID 155467674
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 133283992
12-chloro-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CCN(c2c(C#N)ncc3[nH]c4ncccc4c23)CC1.
What is the InChIKey of 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?
The InChIKey is BSTJHDJWYKFNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-17(23)4-7-22(8-5-17)15-12(9-18)20-10-13-14(15)11-3-2-6-19-16(11)21-13/h2-3,6,10,23H,4-5,7-8H2,1H3,(H,19,21).
What are the key properties of 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?
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 has a molecular weight of 307.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53251213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).