1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C14H25NO — CID 135302075

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyFZMBFRHDWASSNQ-RYUDHWBXSA-N
MW223.36 g/mol
LogP3.07
Rot. Bonds

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 135302075) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID135302075
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyFZMBFRHDWASSNQ-RYUDHWBXSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 130871463
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292678
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid
CID 61265166
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942
2,2-dimethyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 40543342
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795051
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 135302075) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FZMBFRHDWASSNQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 223.36 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135302075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).