2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide

C23H35ClN4O2+2 — CID 8800160

IUPAC2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1)Nc1ccccc1Cl
InChIInChI=1S/C23H33ClN4O2/c24-19-8-2-3-9-20(19)25-22(29)16-26-12-14-27(15-13-26)17-23(30)28-11-5-7-18-6-1-4-10-21(18)28/h2-3,8-9,18,21H,1,4-7,10-17H2,(H,25,29)/p+2/t18-,21+/m0/s1
InChIKeyLCRSPQWSSTUDKO-GHTZIAJQSA-P
MW435.01 g/mol
LogP0.24
Rot. Bonds5

About 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 8800160) has the molecular formula C23H35ClN4O2+2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID8800160
Molecular FormulaC23H35ClN4O2+2
Molecular Weight435.01 g/mol
Exact Mass434.24
IUPAC Name2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1)Nc1ccccc1Cl
InChIInChI=1S/C23H33ClN4O2/c24-19-8-2-3-9-20(19)25-22(29)16-26-12-14-27(15-13-26)17-23(30)28-11-5-7-18-6-1-4-10-21(18)28/h2-3,8-9,18,21H,1,4-7,10-17H2,(H,25,29)/p+2/t18-,21+/m0/s1
InChIKeyLCRSPQWSSTUDKO-GHTZIAJQSA-P
XLogP0.24
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917573
2-[4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917575
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-benzoylpiperazin-1-ium-1-yl)ethanone
CID 8597170
N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694491
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8688412
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5077271
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-piperidin-1-ylanilino)ethanone
CID 78826907
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434392
N-(2-chlorophenyl)-2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8718999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide (CID 8800160) is 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide is O=C(C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@H]32)CC1)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is LCRSPQWSSTUDKO-GHTZIAJQSA-P. The full InChI is InChI=1S/C23H33ClN4O2/c24-19-8-2-3-9-20(19)25-22(29)16-26-12-14-27(15-13-26)17-23(30)28-11-5-7-18-6-1-4-10-21(18)28/h2-3,8-9,18,21H,1,4-7,10-17H2,(H,25,29)/p+2/t18-,21+/m0/s1.
What are the key properties of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 435.01 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 8800160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).