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

C21H37NO2 — CID 87568275

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-14-19(23)17-21(24)22-16-11-13-18-12-9-10-15-20(18)22/h18,20H,2-17H2,1H3
InChIKeyKEMJEURSDROBJQ-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.27
Rot. Bonds10

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione (PubChem CID 87568275) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione
PubChem CID87568275
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-14-19(23)17-21(24)22-16-11-13-18-12-9-10-15-20(18)22/h18,20H,2-17H2,1H3
InChIKeyKEMJEURSDROBJQ-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-5-oxopentanamide
CID 66794239
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
CID 79539477
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione
CID 158171057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-piperidin-1-ylnonane-1,3-dione
CID 134893639
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione (CID 87568275) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione is CCCCCCCCCC(=O)CC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione?
The InChIKey is KEMJEURSDROBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-14-19(23)17-21(24)22-16-11-13-18-12-9-10-15-20(18)22/h18,20H,2-17H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione has a molecular weight of 335.53 g/mol, XLogP of 5.27, 10 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)dodecane-1,3-dione is sourced from PubChem (CID 87568275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).