1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one

C17H23NO2 — CID 169026628

IUPAC1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(20)13-10-11-6-4-8-18-9-5-7-12(14(11)18)15(13)19/h10,19H,4-9H2,1-3H3
InChIKeyKGHODALLAIDQBC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.32
Rot. Bonds1

About 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one

1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one (PubChem CID 169026628) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
PubChem CID169026628
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(20)13-10-11-6-4-8-18-9-5-7-12(14(11)18)15(13)19/h10,19H,4-9H2,1-3H3
InChIKeyKGHODALLAIDQBC-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
CID 139562427
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249
2-(6-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene-5-carbonyl)benzenesulfonic acid
CID 166491618
7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 146539373
7-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-6,8-diol
CID 122580532
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
CID 136717930
4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
CID 21053811
7-iodo-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 146667407

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one (CID 169026628) is 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KGHODALLAIDQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)16(20)13-10-11-6-4-8-18-9-5-7-12(14(11)18)15(13)19/h10,19H,4-9H2,1-3H3.
What are the key properties of 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one?
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 169026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).