[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

C21H28N2O4 — CID 100863923

IUPAC[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
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2cc3c([nH]c2=O)CCC3)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H28N2O4/c1-13-9-10-23(18-8-3-2-6-15(13)18)19(24)12-27-21(26)16-11-14-5-4-7-17(14)22-20(16)25/h11,13,15,18H,2-10,12H2,1H3,(H,22,25)/t13-,15+,18-/m1/s1
InChIKeyJRUQWKXGNRZIFA-QIIPPGSGSA-N
MW372.47 g/mol
LogP2.45
Rot. Bonds3

About [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

[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 (PubChem CID 100863923) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID100863923
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[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
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2cc3c([nH]c2=O)CCC3)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H28N2O4/c1-13-9-10-23(18-8-3-2-6-15(13)18)19(24)12-27-21(26)16-11-14-5-4-7-17(14)22-20(16)25/h11,13,15,18H,2-10,12H2,1H3,(H,22,25)/t13-,15+,18-/m1/s1
InChIKeyJRUQWKXGNRZIFA-QIIPPGSGSA-N
XLogP2.45
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887972
[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
[2-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 124740392
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
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
2-(cyclopropylamino)-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethanone
CID 54871495
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 71938043
2-[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 100904909
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 71894387
1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 62210734
3-(2-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119473139

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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 100863923) is [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.
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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is C[C@@H]1CCN(C(=O)COC(=O)c2cc3c([nH]c2=O)CCC3)[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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is JRUQWKXGNRZIFA-QIIPPGSGSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-9-10-23(18-8-3-2-6-15(13)18)19(24)12-27-21(26)16-11-14-5-4-7-17(14)22-20(16)25/h11,13,15,18H,2-10,12H2,1H3,(H,22,25)/t13-,15+,18-/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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
[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 has a molecular weight of 372.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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] 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 100863923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).