2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H26N2O6 — CID 7088736

IUPAC2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N2O6/c1-16-23(26(30)34-13-12-33-2)24(18-8-10-20(11-9-18)28(31)32)25-21(27-16)14-19(15-22(25)29)17-6-4-3-5-7-17/h3-11,19,23-24H,12-15H2,1-2H3/t19-,23?,24-/m1/s1
InChIKeyDOTTYHSNCDASEK-PAOFMCMWSA-N
MW462.50 g/mol
LogP4.36
Rot. Bonds7

About 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7088736) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7088736
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N2O6/c1-16-23(26(30)34-13-12-33-2)24(18-8-10-20(11-9-18)28(31)32)25-21(27-16)14-19(15-22(25)29)17-6-4-3-5-7-17/h3-11,19,23-24H,12-15H2,1-2H3/t19-,23?,24-/m1/s1
InChIKeyDOTTYHSNCDASEK-PAOFMCMWSA-N
XLogP4.36
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
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

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
benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969430
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
2-methoxyethyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089977
2-phenylethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084424
2-ethoxyethyl (4R,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090459
2-phenoxyethyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090172
2-methoxyethyl (4R,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090136
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
2-methoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088709
benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968674
2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7083964

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7088736) is 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is DOTTYHSNCDASEK-PAOFMCMWSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-16-23(26(30)34-13-12-33-2)24(18-8-10-20(11-9-18)28(31)32)25-21(27-16)14-19(15-22(25)29)17-6-4-3-5-7-17/h3-11,19,23-24H,12-15H2,1-2H3/t19-,23?,24-/m1/s1.
What are the key properties of 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).