1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone

C17H22ClNO2 — CID 65320123

IUPAC1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CCCC3CCCC32)c1O
InChIInChI=1S/C17H22ClNO2/c1-11(20)15-9-14(18)8-13(17(15)21)10-19-7-3-5-12-4-2-6-16(12)19/h8-9,12,16,21H,2-7,10H2,1H3
InChIKeyBKGHZDRUOGPSSJ-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.01
Rot. Bonds3

About 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone

1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone (PubChem CID 65320123) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone
PubChem CID65320123
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CCCC3CCCC32)c1O
InChIInChI=1S/C17H22ClNO2/c1-11(20)15-9-14(18)8-13(17(15)21)10-19-7-3-5-12-4-2-6-16(12)19/h8-9,12,16,21H,2-7,10H2,1H3
InChIKeyBKGHZDRUOGPSSJ-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63605981
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 55126287
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-chlorophenol
CID 82980644
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
2-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)phenyl]propanoic acid
CID 105346070
1-[5-fluoro-2-hydroxy-3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 111858361
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone (CID 65320123) is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CN2CCCC3CCCC32)c1O.
What is the InChIKey of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone?
The InChIKey is BKGHZDRUOGPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-11(20)15-9-14(18)8-13(17(15)21)10-19-7-3-5-12-4-2-6-16(12)19/h8-9,12,16,21H,2-7,10H2,1H3.
What are the key properties of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone?
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone has a molecular weight of 307.82 g/mol, XLogP of 4.01, 3 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)-5-chloro-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 65320123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).