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

C21H25N3O3 — CID 100853967

IUPAC[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2cnc3ccccc3n2)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H25N3O3/c1-14-10-11-24(19-9-5-2-6-15(14)19)20(25)13-27-21(26)18-12-22-16-7-3-4-8-17(16)23-18/h3-4,7-8,12,14-15,19H,2,5-6,9-11,13H2,1H3/t14-,15+,19-/m1/s1
InChIKeyTXLYPCQIKUSTRN-ZRGWGRIASA-N
MW367.45 g/mol
LogP3.21
Rot. Bonds3

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

[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate (PubChem CID 100853967) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
PubChem CID100853967
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2cnc3ccccc3n2)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H25N3O3/c1-14-10-11-24(19-9-5-2-6-15(14)19)20(25)13-27-21(26)18-12-22-16-7-3-4-8-17(16)23-18/h3-4,7-8,12,14-15,19H,2,5-6,9-11,13H2,1H3/t14-,15+,19-/m1/s1
InChIKeyTXLYPCQIKUSTRN-ZRGWGRIASA-N
XLogP3.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate 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-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoxaline-2-carboxylate
CID 23915883
(2-morpholin-4-yl-2-oxoethyl) quinoxaline-2-carboxylate
CID 23773714
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
ethyl quinoxaline-2-carboxylate
CID 582701
cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909934
cis-[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909932
[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887972
[2-(aminomethyl)-3-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807129
[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 100863923
[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 97092502
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 41461733
ethyl quinoxaline-2-carboxylate;1H-pyrrole
CID 175129436

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate?
The IUPAC name of [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate (CID 100853967) is [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate is C[C@@H]1CCN(C(=O)COC(=O)c2cnc3ccccc3n2)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate?
The InChIKey is TXLYPCQIKUSTRN-ZRGWGRIASA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-10-11-24(19-9-5-2-6-15(14)19)20(25)13-27-21(26)18-12-22-16-7-3-4-8-17(16)23-18/h3-4,7-8,12,14-15,19H,2,5-6,9-11,13H2,1H3/t14-,15+,19-/m1/s1.
What are the key properties of [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate?
[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate is sourced from PubChem (CID 100853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).