1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone

C16H28N2O2 — CID 107225699

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCCC2CCCCC21
InChIInChI=1S/C16H28N2O2/c19-14-7-4-9-17(11-14)12-16(20)18-10-3-6-13-5-1-2-8-15(13)18/h13-15,19H,1-12H2/t13?,14-,15?/m0/s1
InChIKeyAVQKTWWJIIBIIT-SLTAFYQDSA-N
MW280.41 g/mol
LogP1.62
Rot. Bonds2

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 107225699) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID107225699
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCCC2CCCCC21
InChIInChI=1S/C16H28N2O2/c19-14-7-4-9-17(11-14)12-16(20)18-10-3-6-13-5-1-2-8-15(13)18/h13-15,19H,1-12H2/t13?,14-,15?/m0/s1
InChIKeyAVQKTWWJIIBIIT-SLTAFYQDSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 55028926
2-[1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618915
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
2-(3-hydroxypiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 60645203
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30738249
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024
1-(azepan-1-yl)-2-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 129367078
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanone
CID 60538233
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-ethoxyethyl)piperazin-1-yl]ethanone
CID 95309041

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone (CID 107225699) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone is O=C(CN1CCC[C@H](O)C1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is AVQKTWWJIIBIIT-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H28N2O2/c19-14-7-4-9-17(11-14)12-16(20)18-10-3-6-13-5-1-2-8-15(13)18/h13-15,19H,1-12H2/t13?,14-,15?/m0/s1.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 280.41 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 107225699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).