3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone

C17H23NO3 — CID 42940489

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC3CCCCC32)c1O
InChIInChI=1S/C17H23NO3/c1-21-15-10-4-8-13(16(15)19)17(20)18-11-5-7-12-6-2-3-9-14(12)18/h4,8,10,12,14,19H,2-3,5-7,9,11H2,1H3
InChIKeyPLVKLIVCKAWIOJ-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.20
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone (PubChem CID 42940489) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
PubChem CID42940489
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC3CCCCC32)c1O
InChIInChI=1S/C17H23NO3/c1-21-15-10-4-8-13(16(15)19)17(20)18-11-5-7-12-6-2-3-9-14(12)18/h4,8,10,12,14,19H,2-3,5-7,9,11H2,1H3
InChIKeyPLVKLIVCKAWIOJ-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone with MolForge

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Related Compounds

1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
[2-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63754345
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
1-(2-hydroxy-3-methoxybenzoyl)-N-methylpiperidine-2-carboxamide
CID 60968549
(2-hydroxy-3-methoxyphenyl)-(2-phenylazepan-1-yl)methanone
CID 102555243
(2-hydroxy-3-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 62045617
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63615933
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426
(4-chloropiperidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 63390939

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone (CID 42940489) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC3CCCCC32)c1O.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone?
The InChIKey is PLVKLIVCKAWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-15-10-4-8-13(16(15)19)17(20)18-11-5-7-12-6-2-3-9-14(12)18/h4,8,10,12,14,19H,2-3,5-7,9,11H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone has a molecular weight of 289.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 42940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).