[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

C24H34N2O5 — CID 8574832

IUPAC[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H34N2O5/c1-2-3-15-30-20-12-10-19(11-13-20)24(29)25-16-23(28)31-17-22(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,18,21H,2-9,14-17H2,1H3,(H,25,29)/t18-,21+/m1/s1
InChIKeyWNFTWPNPYKCRIP-NQIIRXRSSA-N
MW430.55 g/mol
LogP3.32
Rot. Bonds9

About [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 8574832) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID8574832
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H34N2O5/c1-2-3-15-30-20-12-10-19(11-13-20)24(29)25-16-23(28)31-17-22(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,18,21H,2-9,14-17H2,1H3,(H,25,29)/t18-,21+/m1/s1
InChIKeyWNFTWPNPYKCRIP-NQIIRXRSSA-N
XLogP3.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate 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

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345629
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573697
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884861
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574146
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790284
N-[2-(2-cyclohexylpyrrolidin-1-yl)-2-oxoethyl]-3,4-diethoxybenzamide
CID 60549837
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885614
N-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136578451

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 8574832) is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is WNFTWPNPYKCRIP-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-2-3-15-30-20-12-10-19(11-13-20)24(29)25-16-23(28)31-17-22(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,18,21H,2-9,14-17H2,1H3,(H,25,29)/t18-,21+/m1/s1.
What are the key properties of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 430.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 8574832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).