[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone

C18H32N2O — CID 102728751

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone
SMILESCC1CC(C)C(C(=O)N2CCC[C@H]3CCCC[C@H]32)CC1N
InChIInChI=1S/C18H32N2O/c1-12-10-13(2)16(19)11-15(12)18(21)20-9-5-7-14-6-3-4-8-17(14)20/h12-17H,3-11,19H2,1-2H3/t12?,13?,14-,15?,16?,17-/m1/s1
InChIKeySCVPMHPOQWKDPN-QXEBHSJCSA-N
MW292.47 g/mol
LogP3.18
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone (PubChem CID 102728751) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone
PubChem CID102728751
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone
SMILESCC1CC(C)C(C(=O)N2CCC[C@H]3CCCC[C@H]32)CC1N
InChIInChI=1S/C18H32N2O/c1-12-10-13(2)16(19)11-15(12)18(21)20-9-5-7-14-6-3-4-8-17(14)20/h12-17H,3-11,19H2,1-2H3/t12?,13?,14-,15?,16?,17-/m1/s1
InChIKeySCVPMHPOQWKDPN-QXEBHSJCSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-2,4-dimethylcyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 102706440
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-4-methylcyclohexyl)methanone
CID 62781711
(4-aminooxolan-3-yl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 66237049
[(1S,3R)-3-aminocyclopentyl]-[(2R)-2-cyclopentylpyrrolidin-1-yl]methanone
CID 124678579
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-aminocyclopentyl)methanone
CID 102726153
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-bicyclo[2.2.1]heptanyl)methanone
CID 102726157
(3-aminocyclohexyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62777355
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391262
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60596758
(5-amino-2,4-dimethylcyclohexyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 102706928
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone (CID 102728751) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone is CC1CC(C)C(C(=O)N2CCC[C@H]3CCCC[C@H]32)CC1N.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone?
The InChIKey is SCVPMHPOQWKDPN-QXEBHSJCSA-N. The full InChI is InChI=1S/C18H32N2O/c1-12-10-13(2)16(19)11-15(12)18(21)20-9-5-7-14-6-3-4-8-17(14)20/h12-17H,3-11,19H2,1-2H3/t12?,13?,14-,15?,16?,17-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone has a molecular weight of 292.47 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 102728751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).