(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C14H19NO — CID 124562991

IUPAC(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIInChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13-,14+/m1/s1
InChIKeyDXESFJJJWBHLJX-FZQKWOKYSA-N
MW217.31 g/mol
LogP2.20
Rot. Bonds

About (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 124562991) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID124562991
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIInChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13-,14+/m1/s1
InChIKeyDXESFJJJWBHLJX-FZQKWOKYSA-N
XLogP2.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,13S)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679265
(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride
CID 70594173
(1R)-1,13-dimethyl-4-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 126493828
1-methyl-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880322
(4aR,10aS)-5,5-dimethyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]quinolin-7-ol
CID 86733867
(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
CID 11740160
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(1R,9S,14R)-1,11,14-trimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 6602207
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-ol
CID 67605072
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 124562991) is (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2.
What is the InChIKey of (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is DXESFJJJWBHLJX-FZQKWOKYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9-13-7-10-3-4-11(16)8-12(10)14(9,2)5-6-15-13/h3-4,8-9,13,15-16H,5-7H2,1-2H3/t9-,13-,14+/m1/s1.
What are the key properties of (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 217.31 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 124562991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).