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

C25H40N4O2+2 — CID 8917575

IUPAC2-[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
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C25H38N4O2/c1-19-7-5-8-20(2)25(19)26-23(30)17-27-13-15-28(16-14-27)18-24(31)29-12-6-10-21-9-3-4-11-22(21)29/h5,7-8,21-22H,3-4,6,9-18H2,1-2H3,(H,26,30)/p+2/t21-,22-/m0/s1
InChIKeyYJMWWTNBHRYXMN-VXKWHMMOSA-P
MW428.62 g/mol
LogP0.21
Rot. Bonds5

About 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

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 (PubChem CID 8917575) has the molecular formula C25H40N4O2+2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID8917575
Molecular FormulaC25H40N4O2+2
Molecular Weight428.62 g/mol
Exact Mass428.31
IUPAC Name2-[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
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C25H38N4O2/c1-19-7-5-8-20(2)25(19)26-23(30)17-27-13-15-28(16-14-27)18-24(31)29-12-6-10-21-9-3-4-11-22(21)29/h5,7-8,21-22H,3-4,6,9-18H2,1-2H3,(H,26,30)/p+2/t21-,22-/m0/s1
InChIKeyYJMWWTNBHRYXMN-VXKWHMMOSA-P
XLogP0.21
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 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,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
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
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-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
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
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8829335
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8694672
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1.
What is the InChIKey of 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?
The InChIKey is YJMWWTNBHRYXMN-VXKWHMMOSA-P. The full InChI is InChI=1S/C25H38N4O2/c1-19-7-5-8-20(2)25(19)26-23(30)17-27-13-15-28(16-14-27)18-24(31)29-12-6-10-21-9-3-4-11-22(21)29/h5,7-8,21-22H,3-4,6,9-18H2,1-2H3,(H,26,30)/p+2/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.62 g/mol, XLogP of 0.21, 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,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 is sourced from PubChem (CID 8917575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).