(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

C20H29NO — CID 134878190

IUPAC(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCC[C@H]1CC[C@H]2C(C)C(=O)CC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H29NO/c1-3-7-17-10-11-18-15(2)20(22)13-12-19(18)21(17)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3/t15?,17-,18-,19+/m0/s1
InChIKeyGXWHFZQHPWIMJZ-SCDLOJPASA-N
MW299.46 g/mol
LogP4.43
Rot. Bonds4

About (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (PubChem CID 134878190) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.

Molecular Properties

Compound Name(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
PubChem CID134878190
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCC[C@H]1CC[C@H]2C(C)C(=O)CC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H29NO/c1-3-7-17-10-11-18-15(2)20(22)13-12-19(18)21(17)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3/t15?,17-,18-,19+/m0/s1
InChIKeyGXWHFZQHPWIMJZ-SCDLOJPASA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one with MolForge

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Launch Full Analysis

Related Compounds

3-Methyl-2,6-diphenylpiperidin-4-one
CID 568924
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 132584397
3,5-Diethyl-2,6-diphenylpiperidin-4-one
CID 2729797
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
CID 43229249
3,5-Dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
CID 3795436
3-Isopropyl-2,6-diphenyl-piperidin-4-one
CID 2841109
1,3-Dimethyl-2,6-diphenylpiperidin-4-one
CID 284052
3-Ethyl-2,6-diphenylpiperidin-4-one
CID 2841186
1-Ethyl-3,5-dimethyl-2,6-diphenylpiperidin-4-one
CID 2862984
1-((R)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-ethanone
CID 10683943
(1R,9aR)-1-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride
CID 16719346
10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),5-dien-4-one
CID 44332487

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The IUPAC name of (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (CID 134878190) is (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.
What is the SMILES notation for (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The canonical SMILES for (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is CCC[C@H]1CC[C@H]2C(C)C(=O)CC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The InChIKey is GXWHFZQHPWIMJZ-SCDLOJPASA-N. The full InChI is InChI=1S/C20H29NO/c1-3-7-17-10-11-18-15(2)20(22)13-12-19(18)21(17)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3/t15?,17-,18-,19+/m0/s1.
What are the key properties of (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
(2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one has a molecular weight of 299.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-1-benzyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is sourced from PubChem (CID 134878190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).