(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol

C19H27NO3 — CID 176592109

IUPAC(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
SMILESCOc1ccc([C@]23CCN(C)[C@H]2[C@H]2CC[C@@H]3C[C@@H]2O)cc1OC
InChIInChI=1S/C19H27NO3/c1-20-9-8-19(12-4-6-14(18(19)20)15(21)10-12)13-5-7-16(22-2)17(11-13)23-3/h5,7,11-12,14-15,18,21H,4,6,8-10H2,1-3H3/t12-,14+,15+,18+,19-/m1/s1
InChIKeyHVKHDYZCHSERCS-SZQWKIALSA-N
MW317.43 g/mol
LogP2.44
Rot. Bonds3

About (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol

(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol (PubChem CID 176592109) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
PubChem CID176592109
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
SMILESCOc1ccc([C@]23CCN(C)[C@H]2[C@H]2CC[C@@H]3C[C@@H]2O)cc1OC
InChIInChI=1S/C19H27NO3/c1-20-9-8-19(12-4-6-14(18(19)20)15(21)10-12)13-5-7-16(22-2)17(11-13)23-3/h5,7,11-12,14-15,18,21H,4,6,8-10H2,1-3H3/t12-,14+,15+,18+,19-/m1/s1
InChIKeyHVKHDYZCHSERCS-SZQWKIALSA-N
XLogP2.44
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
CID 171567587
(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde
CID 171567537
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-ol
CID 134314472
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol?
The IUPAC name of (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol (CID 176592109) is (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol.
What is the SMILES notation for (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol?
The canonical SMILES for (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol is COc1ccc([C@]23CCN(C)[C@H]2[C@H]2CC[C@@H]3C[C@@H]2O)cc1OC.
What is the InChIKey of (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol?
The InChIKey is HVKHDYZCHSERCS-SZQWKIALSA-N. The full InChI is InChI=1S/C19H27NO3/c1-20-9-8-19(12-4-6-14(18(19)20)15(21)10-12)13-5-7-16(22-2)17(11-13)23-3/h5,7,11-12,14-15,18,21H,4,6,8-10H2,1-3H3/t12-,14+,15+,18+,19-/m1/s1.
What are the key properties of (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol?
(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol has a molecular weight of 317.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol is sourced from PubChem (CID 176592109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).