3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide

C19H30N2O2 — CID 66794851

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCC2CCCCC21)NC1CC2CCC1C2
InChIInChI=1S/C19H30N2O2/c22-18(20-16-11-13-7-8-15(16)10-13)12-19(23)21-9-3-5-14-4-1-2-6-17(14)21/h13-17H,1-12H2,(H,20,22)
InChIKeyROVGNRKPZBFJCD-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.86
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide (PubChem CID 66794851) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide
PubChem CID66794851
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCC2CCCCC21)NC1CC2CCC1C2
InChIInChI=1S/C19H30N2O2/c22-18(20-16-11-13-7-8-15(16)10-13)12-19(23)21-9-3-5-14-4-1-2-6-17(14)21/h13-17H,1-12H2,(H,20,22)
InChIKeyROVGNRKPZBFJCD-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide with MolForge

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
CID 170722986
N-(2-bicyclo[2.2.1]heptanyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24845342
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloroacetamide
CID 14619230
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione
CID 87568275
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30738249
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
1-(2-cyclobutylpyrrolidin-1-yl)-2-(cyclopropylmethylamino)ethanone
CID 119765732
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 67074263
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide (CID 66794851) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide is O=C(CC(=O)N1CCCC2CCCCC21)NC1CC2CCC1C2.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide?
The InChIKey is ROVGNRKPZBFJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c22-18(20-16-11-13-7-8-15(16)10-13)12-19(23)21-9-3-5-14-4-1-2-6-17(14)21/h13-17H,1-12H2,(H,20,22).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide has a molecular weight of 318.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)-3-oxopropanamide is sourced from PubChem (CID 66794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).