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

C18H23N3O5 — CID 9338936

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H23N3O5/c19-15-8-7-13(21(24)25)10-14(15)18(23)26-11-17(22)20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11,19H2/t12-,16+/m0/s1
InChIKeyYKBIVNZXVQMUNY-BLLLJJGKSA-N
MW361.40 g/mol
LogP2.52
Rot. Bonds4

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

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 9338936) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 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-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID9338936
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H23N3O5/c19-15-8-7-13(21(24)25)10-14(15)18(23)26-11-17(22)20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11,19H2/t12-,16+/m0/s1
InChIKeyYKBIVNZXVQMUNY-BLLLJJGKSA-N
XLogP2.52
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-amino-5-nitrobenzoate
CID 55371379
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561702
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
CID 8587626
[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-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
[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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563376

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-amino-5-nitrobenzoate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 9338936) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate.
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-amino-5-nitrobenzoate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=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-amino-5-nitrobenzoate?
The InChIKey is YKBIVNZXVQMUNY-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H23N3O5/c19-15-8-7-13(21(24)25)10-14(15)18(23)26-11-17(22)20-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16H,1-6,9,11,19H2/t12-,16+/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-amino-5-nitrobenzoate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 361.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-amino-5-nitrobenzoate is sourced from PubChem (CID 9338936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).