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

C16H23NO3 — CID 102517137

IUPAC(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCOc1ccc([C@H]2CC[C@H]3CCC[C@H]3N2O)cc1OC
InChIInChI=1S/C16H23NO3/c1-19-15-9-7-12(10-16(15)20-2)14-8-6-11-4-3-5-13(11)17(14)18/h7,9-11,13-14,18H,3-6,8H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyKDODYRCBOWSERS-MRVWCRGKSA-N
MW277.36 g/mol
LogP3.40
Rot. Bonds3

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

(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 102517137) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID102517137
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESCOc1ccc([C@H]2CC[C@H]3CCC[C@H]3N2O)cc1OC
InChIInChI=1S/C16H23NO3/c1-19-15-9-7-12(10-16(15)20-2)14-8-6-11-4-3-5-13(11)17(14)18/h7,9-11,13-14,18H,3-6,8H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyKDODYRCBOWSERS-MRVWCRGKSA-N
XLogP3.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-1,2-dimethoxybenzene
CID 118987420
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-(2-chloroprop-2-enyl)-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 134001152
(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
CID 15839376
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119
1-(3,4-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 71301921
2-(3,4-dimethoxyphenyl)-1-methyl-2,3-dihydropyrrole
CID 175962476
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 102517137) is (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is COc1ccc([C@H]2CC[C@H]3CCC[C@H]3N2O)cc1OC.
What is the InChIKey of (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is KDODYRCBOWSERS-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-15-9-7-12(10-16(15)20-2)14-8-6-11-4-3-5-13(11)17(14)18/h7,9-11,13-14,18H,3-6,8H2,1-2H3/t11-,13-,14-/m1/s1.
What are the key properties of (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 277.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 102517137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).