4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C25H28Cl2N2O2 — CID 58708246

IUPAC4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C25H28Cl2N2O2/c26-21-12-11-17(22(27)16-21)13-14-28-24(30)19-7-9-20(10-8-19)25(31)29-15-3-5-18-4-1-2-6-23(18)29/h7-12,16,18,23H,1-6,13-15H2,(H,28,30)/t18-,23-/m0/s1
InChIKeyZUFWEBMILYDFGQ-MBSDFSHPSA-N
MW459.42 g/mol
LogP5.76
Rot. Bonds5

About 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 58708246) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID58708246
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C25H28Cl2N2O2/c26-21-12-11-17(22(27)16-21)13-14-28-24(30)19-7-9-20(10-8-19)25(31)29-15-3-5-18-4-1-2-6-23(18)29/h7-12,16,18,23H,1-6,13-15H2,(H,28,30)/t18-,23-/m0/s1
InChIKeyZUFWEBMILYDFGQ-MBSDFSHPSA-N
XLogP5.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide with MolForge

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Related Compounds

N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
4-bromo-3-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 81295924
N-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 29051396
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 9269519
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 142924994
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 58708246) is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is ZUFWEBMILYDFGQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c26-21-12-11-17(22(27)16-21)13-14-28-24(30)19-7-9-20(10-8-19)25(31)29-15-3-5-18-4-1-2-6-23(18)29/h7-12,16,18,23H,1-6,13-15H2,(H,28,30)/t18-,23-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 459.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 58708246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).