(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one

C18H23NO3 — CID 171567587

IUPAC(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCOc1ccc([C@@]23CCN(C)[C@@H]2[C@H]2CC3CC2=O)cc1OC
InChIInChI=1S/C18H23NO3/c1-19-7-6-18(12-8-13(17(18)19)14(20)9-12)11-4-5-15(21-2)16(10-11)22-3/h4-5,10,12-13,17H,6-9H2,1-3H3/t12?,13-,17+,18+/m0/s1
InChIKeyYXEXMOKQSWLLKN-XFVIJCESSA-N
MW301.39 g/mol
LogP2.25
Rot. Bonds3

About (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one

(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 171567587) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one.

Molecular Properties

Compound Name(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID171567587
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCOc1ccc([C@@]23CCN(C)[C@@H]2[C@H]2CC3CC2=O)cc1OC
InChIInChI=1S/C18H23NO3/c1-19-7-6-18(12-8-13(17(18)19)14(20)9-12)11-4-5-15(21-2)16(10-11)22-3/h4-5,10,12-13,17H,6-9H2,1-3H3/t12?,13-,17+,18+/m0/s1
InChIKeyYXEXMOKQSWLLKN-XFVIJCESSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
CID 176592109
(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
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171567568
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one?
The IUPAC name of (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one (CID 171567587) is (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one.
What is the SMILES notation for (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one?
The canonical SMILES for (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one is COc1ccc([C@@]23CCN(C)[C@@H]2[C@H]2CC3CC2=O)cc1OC.
What is the InChIKey of (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is YXEXMOKQSWLLKN-XFVIJCESSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19-7-6-18(12-8-13(17(18)19)14(20)9-12)11-4-5-15(21-2)16(10-11)22-3/h4-5,10,12-13,17H,6-9H2,1-3H3/t12?,13-,17+,18+/m0/s1.
What are the key properties of (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one?
(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 301.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 171567587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).