(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol

C19H22N2O — CID 101383236

IUPAC(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
SMILESCC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H22N2O/c1-4-19(22)16-11-13(18(16,2)3)12-8-9-15(21-17(12)19)14-7-5-6-10-20-14/h5-10,13,16,22H,4,11H2,1-3H3/t13-,16-,19+/m1/s1
InChIKeyXNDAVVLYFBMHCL-NRXGSXMXSA-N
MW294.40 g/mol
LogP3.88
Rot. Bonds2

About (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol

(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol (PubChem CID 101383236) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol.

Molecular Properties

Compound Name(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
PubChem CID101383236
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
SMILESCC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H22N2O/c1-4-19(22)16-11-13(18(16,2)3)12-8-9-15(21-17(12)19)14-7-5-6-10-20-14/h5-10,13,16,22H,4,11H2,1-3H3/t13-,16-,19+/m1/s1
InChIKeyXNDAVVLYFBMHCL-NRXGSXMXSA-N
XLogP3.88
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol with MolForge

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Related Compounds

(1S,8S,9R)-8-butyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol
CID 101383238
(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
CID 101470476
(1S,8S,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-amine
CID 102288486
(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
CID 10471267
(1S,8R,9S)-8-benzyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
CID 11099896
propane;2-pyridin-2-ylpyridine
CID 158168510
2,6-dipyridin-2-ylpyridine;trichlorovanadium
CID 20784145
6-pyridin-2-ylpyridine-2-carboxamide
CID 12055775
2-ethyl-2-methyl-3-pyridin-2-ylcyclobutan-1-ol
CID 81416223
(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
CID 101086223
(1R,9R)-5-[6-[(Z)-2-[6-[(1R,9R)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]-2-pyridinyl]-1,2-diphenylethenyl]-2-pyridinyl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
CID 23246679
2-(1-ethylimidazol-2-yl)-6-pyridin-2-ylpyridine
CID 70693432

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The IUPAC name of (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol (CID 101383236) is (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol.
What is the SMILES notation for (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The canonical SMILES for (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol is CC[C@@]1(O)c2nc(-c3ccccn3)ccc2[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
The InChIKey is XNDAVVLYFBMHCL-NRXGSXMXSA-N. The full InChI is InChI=1S/C19H22N2O/c1-4-19(22)16-11-13(18(16,2)3)12-8-9-15(21-17(12)19)14-7-5-6-10-20-14/h5-10,13,16,22H,4,11H2,1-3H3/t13-,16-,19+/m1/s1.
What are the key properties of (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol?
(1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol has a molecular weight of 294.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-8-ethyl-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-ol is sourced from PubChem (CID 101383236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).