1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one

C18H32N2O — CID 102726190

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C1CCCNC1
InChIInChI=1S/C18H32N2O/c1-18(2,15-9-5-11-19-13-15)17(21)20-12-6-8-14-7-3-4-10-16(14)20/h14-16,19H,3-13H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyBIZWPBYDTYWXEB-YTPLPTRZSA-N
MW292.47 g/mol
LogP3.19
Rot. Bonds2

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one (PubChem CID 102726190) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
PubChem CID102726190
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C1CCCNC1
InChIInChI=1S/C18H32N2O/c1-18(2,15-9-5-11-19-13-15)17(21)20-12-6-8-14-7-3-4-10-16(14)20/h14-16,19H,3-13H2,1-2H3/t14-,15?,16-/m1/s1
InChIKeyBIZWPBYDTYWXEB-YTPLPTRZSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-1-(2-piperidin-3-ylpyrrolidin-1-yl)propan-1-one
CID 60978516
2-[1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 83200263
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83199895
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83198699
2-methyl-1-piperazin-1-yl-2-piperidin-3-ylpropan-1-one
CID 83031141
1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-piperidin-3-ylmethanone
CID 102726290
3-methyl-1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102780306
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
1-(2-cyclohexylpyrrolidin-1-yl)-2-piperidin-3-ylethanone
CID 62675266
(2-cyclobutylpyrrolidin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119313249
(2-cyclopentylpyrrolidin-1-yl)-piperazin-2-ylmethanone
CID 63103464

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one (CID 102726190) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one is CC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)C1CCCNC1.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one?
The InChIKey is BIZWPBYDTYWXEB-YTPLPTRZSA-N. The full InChI is InChI=1S/C18H32N2O/c1-18(2,15-9-5-11-19-13-15)17(21)20-12-6-8-14-7-3-4-10-16(14)20/h14-16,19H,3-13H2,1-2H3/t14-,15?,16-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one has a molecular weight of 292.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one is sourced from PubChem (CID 102726190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).