3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide

C15H27N3O2 — CID 170722986

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
SMILESNCCCNC(=O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H27N3O2/c16-8-4-9-17-14(19)11-15(20)18-10-3-6-12-5-1-2-7-13(12)18/h12-13H,1-11,16H2,(H,17,19)
InChIKeyRPBXYATVISQVEV-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.02
Rot. Bonds5

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide (PubChem CID 170722986) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
PubChem CID170722986
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide
SMILESNCCCNC(=O)CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H27N3O2/c16-8-4-9-17-14(19)11-15(20)18-10-3-6-12-5-1-2-7-13(12)18/h12-13H,1-11,16H2,(H,17,19)
InChIKeyRPBXYATVISQVEV-UHFFFAOYSA-N
XLogP1.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
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-aminopentan-1-one
CID 82746635
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8568521
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
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
CID 66794498
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide (CID 170722986) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide is NCCCNC(=O)CC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide?
The InChIKey is RPBXYATVISQVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c16-8-4-9-17-14(19)11-15(20)18-10-3-6-12-5-1-2-7-13(12)18/h12-13H,1-11,16H2,(H,17,19).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(3-aminopropyl)-3-oxopropanamide has a molecular weight of 281.40 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-aminopropyl)-3-oxopropanamide is sourced from PubChem (CID 170722986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).