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

C22H36N2O2 — CID 66795041

IUPAC1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC2CCCCC21)N1CCCC2CCCCC21
InChIInChI=1S/C22H36N2O2/c25-21(23-15-5-9-17-7-1-3-11-19(17)23)13-14-22(26)24-16-6-10-18-8-2-4-12-20(18)24/h17-20H,1-16H2
InChIKeyBNYJSOMAQJGXKW-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.13
Rot. Bonds3

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

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione (PubChem CID 66795041) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
PubChem CID66795041
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC2CCCCC21)N1CCCC2CCCCC21
InChIInChI=1S/C22H36N2O2/c25-21(23-15-5-9-17-7-1-3-11-19(17)23)13-14-22(26)24-16-6-10-18-8-2-4-12-20(18)24/h17-20H,1-16H2
InChIKeyBNYJSOMAQJGXKW-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
1-(2-cyclopentylpyrrolidin-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902985
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione (CID 66795041) is 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCC2CCCCC21)N1CCCC2CCCCC21.
What is the InChIKey of 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione?
The InChIKey is BNYJSOMAQJGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c25-21(23-15-5-9-17-7-1-3-11-19(17)23)13-14-22(26)24-16-6-10-18-8-2-4-12-20(18)24/h17-20H,1-16H2.
What are the key properties of 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione?
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione has a molecular weight of 360.54 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione is sourced from PubChem (CID 66795041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).