2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate

C20H22N2O6 — CID 125459096

IUPAC2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-12-17(20(24)28-11-10-27-2)18(13-6-8-14(9-7-13)22(25)26)19-15(21-12)4-3-5-16(19)23/h3,5-9,15,18-19,21H,4,10-11H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyRWELWGYSCFWKTJ-AYOQOUSVSA-N
MW386.40 g/mol
LogP2.26
Rot. Bonds6

About 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 125459096) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID125459096
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-12-17(20(24)28-11-10-27-2)18(13-6-8-14(9-7-13)22(25)26)19-15(21-12)4-3-5-16(19)23/h3,5-9,15,18-19,21H,4,10-11H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyRWELWGYSCFWKTJ-AYOQOUSVSA-N
XLogP2.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
CID 125459098
2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449369
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088736
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 172850916
2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089954
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366648
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate (CID 125459096) is 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RWELWGYSCFWKTJ-AYOQOUSVSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12-17(20(24)28-11-10-27-2)18(13-6-8-14(9-7-13)22(25)26)19-15(21-12)4-3-5-16(19)23/h3,5-9,15,18-19,21H,4,10-11H2,1-2H3/t15-,18+,19-/m1/s1.
What are the key properties of 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 125459096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).