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

C19H26N2O3 — CID 9289408

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c1-20-16-10-4-3-9-15(16)19(23)24-13-18(22)21-12-6-8-14-7-2-5-11-17(14)21/h3-4,9-10,14,17,20H,2,5-8,11-13H2,1H3/t14-,17+/m0/s1
InChIKeySOEDEVRCLWWVBE-WMLDXEAASA-N
MW330.43 g/mol
LogP3.07
Rot. Bonds4

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

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 9289408) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 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-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID9289408
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c1-20-16-10-4-3-9-15(16)19(23)24-13-18(22)21-12-6-8-14-7-2-5-11-17(14)21/h3-4,9-10,14,17,20H,2,5-8,11-13H2,1H3/t14-,17+/m0/s1
InChIKeySOEDEVRCLWWVBE-WMLDXEAASA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855
N-[2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 9017964
[2-(cyclopentylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671223
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-anilinobenzoate
CID 7505878
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 8015609
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070

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-(methylamino)benzoate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate (CID 9289408) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate.
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-(methylamino)benzoate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is SOEDEVRCLWWVBE-WMLDXEAASA-N. The full InChI is InChI=1S/C19H26N2O3/c1-20-16-10-4-3-9-15(16)19(23)24-13-18(22)21-12-6-8-14-7-2-5-11-17(14)21/h3-4,9-10,14,17,20H,2,5-8,11-13H2,1H3/t14-,17+/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-(methylamino)benzoate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 330.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(methylamino)benzoate is sourced from PubChem (CID 9289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).