3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone

C17H30N2O — CID 62781364

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone
SMILESCC1C(N)CCCC1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C17H30N2O/c1-12-15(7-4-8-16(12)18)17(20)19-10-9-13-5-2-3-6-14(13)11-19/h12-16H,2-11,18H2,1H3
InChIKeyCRZMNEMDFDEADW-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.79
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone (PubChem CID 62781364) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone
PubChem CID62781364
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone
SMILESCC1C(N)CCCC1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C17H30N2O/c1-12-15(7-4-8-16(12)18)17(20)19-10-9-13-5-2-3-6-14(13)11-19/h12-16H,2-11,18H2,1H3
InChIKeyCRZMNEMDFDEADW-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone with MolForge

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Related Compounds

(3-amino-2-methylcyclohexyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63174686
(3-amino-2-methylcyclohexyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79186972
(3-amino-2-methylcyclohexyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112629300
(3-amino-2-methylcyclohexyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 62777748
(3-amino-2-methylcyclohexyl)-(2-ethylmorpholin-4-yl)methanone
CID 62781194
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
[(2S,3R)-3-aminooxolan-2-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone
CID 138031933
(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62783543
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carboxylic acid
CID 103979074
1-[4-(2-aminocyclopentanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399085
(2-aminocyclohexyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112625202
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone (CID 62781364) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone is CC1C(N)CCCC1C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone?
The InChIKey is CRZMNEMDFDEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-12-15(7-4-8-16(12)18)17(20)19-10-9-13-5-2-3-6-14(13)11-19/h12-16H,2-11,18H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone has a molecular weight of 278.44 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2-methylcyclohexyl)methanone is sourced from PubChem (CID 62781364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).