1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol

C18H27NO2 — CID 65320149

IUPAC1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
SMILESCOc1ccc(C(C)O)cc1CN1CCCC2CCCC21
InChIInChI=1S/C18H27NO2/c1-13(20)15-8-9-18(21-2)16(11-15)12-19-10-4-6-14-5-3-7-17(14)19/h8-9,11,13-14,17,20H,3-7,10,12H2,1-2H3
InChIKeyVUXSXIZIJDGSAR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.51
Rot. Bonds4

About 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol

1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol (PubChem CID 65320149) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
PubChem CID65320149
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
SMILESCOc1ccc(C(C)O)cc1CN1CCCC2CCCC21
InChIInChI=1S/C18H27NO2/c1-13(20)15-8-9-18(21-2)16(11-15)12-19-10-4-6-14-5-3-7-17(14)19/h8-9,11,13-14,17,20H,3-7,10,12H2,1-2H3
InChIKeyVUXSXIZIJDGSAR-UHFFFAOYSA-N
XLogP3.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol with MolForge

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Related Compounds

1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanol
CID 64597058
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
1-[[5-(1-hydroxyethyl)-2-methoxyphenyl]methyl]-4-methylpiperidine-2,6-dione
CID 79497402
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-methoxyphenyl]ethanol
CID 62229958
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide
CID 82752619
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol?
The IUPAC name of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol (CID 65320149) is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol?
The canonical SMILES for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol is COc1ccc(C(C)O)cc1CN1CCCC2CCCC21.
What is the InChIKey of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol?
The InChIKey is VUXSXIZIJDGSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(20)15-8-9-18(21-2)16(11-15)12-19-10-4-6-14-5-3-7-17(14)19/h8-9,11,13-14,17,20H,3-7,10,12H2,1-2H3.
What are the key properties of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol?
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol has a molecular weight of 289.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol is sourced from PubChem (CID 65320149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).