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

C22H27N3O3 — CID 8628126

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N3CCC[C@@H]4CCCC[C@H]43)cc2nc1C
InChIInChI=1S/C22H27N3O3/c1-14-15(2)24-19-12-17(9-10-18(19)23-14)22(27)28-13-21(26)25-11-5-7-16-6-3-4-8-20(16)25/h9-10,12,16,20H,3-8,11,13H2,1-2H3/t16-,20+/m0/s1
InChIKeyXHDPOQQYGKSDBA-OXJNMPFZSA-N
MW381.48 g/mol
LogP3.58
Rot. Bonds3

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

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8628126) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8628126
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N3CCC[C@@H]4CCCC[C@H]43)cc2nc1C
InChIInChI=1S/C22H27N3O3/c1-14-15(2)24-19-12-17(9-10-18(19)23-14)22(27)28-13-21(26)25-11-5-7-16-6-3-4-8-20(16)25/h9-10,12,16,20H,3-8,11,13H2,1-2H3/t16-,20+/m0/s1
InChIKeyXHDPOQQYGKSDBA-OXJNMPFZSA-N
XLogP3.58
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825474
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8644028
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 11930617
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 8568299
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847492

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8628126) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)N3CCC[C@@H]4CCCC[C@H]43)cc2nc1C.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is XHDPOQQYGKSDBA-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-15(2)24-19-12-17(9-10-18(19)23-14)22(27)28-13-21(26)25-11-5-7-16-6-3-4-8-20(16)25/h9-10,12,16,20H,3-8,11,13H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8628126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).