1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione

C22H35NO2 — CID 91348442

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione
SMILESC=C(CCCC(=O)C1CCCCC1)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C22H35NO2/c1-17(9-7-15-21(24)19-11-3-2-4-12-19)22(25)23-16-8-13-18-10-5-6-14-20(18)23/h18-20H,1-16H2
InChIKeySMYKDZHHPBQOSO-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.04
Rot. Bonds6

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione (PubChem CID 91348442) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione
PubChem CID91348442
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione
SMILESC=C(CCCC(=O)C1CCCCC1)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C22H35NO2/c1-17(9-7-15-21(24)19-11-3-2-4-12-19)22(25)23-16-8-13-18-10-5-6-14-20(18)23/h18-20H,1-16H2
InChIKeySMYKDZHHPBQOSO-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
CID 130943720
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one
CID 130840785
(3R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120757
[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-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione (CID 91348442) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione is C=C(CCCC(=O)C1CCCCC1)C(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione?
The InChIKey is SMYKDZHHPBQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-17(9-7-15-21(24)19-11-3-2-4-12-19)22(25)23-16-8-13-18-10-5-6-14-20(18)23/h18-20H,1-16H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione has a molecular weight of 345.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione is sourced from PubChem (CID 91348442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).