(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C15H21NO2 — CID 102517136

IUPAC(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCOc1ccc([C@H]2CC[C@@H]3CCC[C@H]3N2O)cc1
InChIInChI=1S/C15H21NO2/c1-18-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)16(15)17/h5-6,8-9,11,14-15,17H,2-4,7,10H2,1H3/t11-,14+,15+/m0/s1
InChIKeyWGJIBZZLUSKDKN-NILFDRSVSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds2

About (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 102517136) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID102517136
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCOc1ccc([C@H]2CC[C@@H]3CCC[C@H]3N2O)cc1
InChIInChI=1S/C15H21NO2/c1-18-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)16(15)17/h5-6,8-9,11,14-15,17H,2-4,7,10H2,1H3/t11-,14+,15+/m0/s1
InChIKeyWGJIBZZLUSKDKN-NILFDRSVSA-N
XLogP3.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4aR,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 102517135
(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 102517137
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
N-[(2R,6S)-1-hydroxy-2,6-bis(4-methoxyphenyl)piperidin-4-ylidene]hydroxylamine
CID 101045950
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
(1S,4R,7R,9S)-7,9-bis(4-methoxyphenyl)-8-azatricyclo[6.3.1.04,12]dodecane;2,2,2-trifluoroacetic acid
CID 24775675
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
9-methoxy-2,3,4,4a,6,7,11b,12,13,13a-decahydro-1H-isoquinolino[2,1-a]quinoline
CID 23261897
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
2-(3-methoxyphenyl)-1-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridine
CID 10849883
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 102517136) is (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is COc1ccc([C@H]2CC[C@@H]3CCC[C@H]3N2O)cc1.
What is the InChIKey of (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is WGJIBZZLUSKDKN-NILFDRSVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-13-8-5-12(6-9-13)15-10-7-11-3-2-4-14(11)16(15)17/h5-6,8-9,11,14-15,17H,2-4,7,10H2,1H3/t11-,14+,15+/m0/s1.
What are the key properties of (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
(2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 247.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7aR)-1-hydroxy-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 102517136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).