3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride

C16H29ClN2O — CID 119686901

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C16H28N2O.ClH/c17-14-8-3-6-13(11-14)16(19)18-10-4-7-12-5-1-2-9-15(12)18;/h12-15H,1-11,17H2;1H
InChIKeySSOHMAYNKZMZFG-UHFFFAOYSA-N
MW300.87 g/mol
LogP3.11
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride (PubChem CID 119686901) has the molecular formula C16H29ClN2O and a molecular weight of 300.87 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride
PubChem CID119686901
Molecular FormulaC16H29ClN2O
Molecular Weight300.87 g/mol
Exact Mass300.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C16H28N2O.ClH/c17-14-8-3-6-13(11-14)16(19)18-10-4-7-12-5-1-2-9-15(12)18;/h12-15H,1-11,17H2;1H
InChIKeySSOHMAYNKZMZFG-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride with MolForge

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Related Compounds

(3-aminocyclohexyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62777355
(3-aminocyclohexyl)-(2-cyclobutylpyrrolidin-1-yl)methanone
CID 119765726
[(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
[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
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminocyclopentyl)methanone
CID 81488864
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
cyclobutyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871814
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-4-methylcyclohexyl)methanone
CID 62781711
1-(3-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 55148085
(2-cyclobutylpyrrolidin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119313249
cyclopropyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871757

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride (CID 119686901) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride is Cl.NC1CCCC(C(=O)N2CCCC3CCCCC32)C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride?
The InChIKey is SSOHMAYNKZMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.ClH/c17-14-8-3-6-13(11-14)16(19)18-10-4-7-12-5-1-2-9-15(12)18;/h12-15H,1-11,17H2;1H.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride has a molecular weight of 300.87 g/mol, XLogP of 3.11, 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-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride is sourced from PubChem (CID 119686901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).