3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H28N2O8 — CID 98327016

IUPAC3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O8/c1-12-6-7-15(11-17(12)26(30)31)20-19(24(29)34-9-8-32-4)14(3)25-16-10-13(2)18(23(28)33-5)22(27)21(16)20/h6-7,11,13,18,20,25H,8-10H2,1-5H3/t13-,18-,20-/m1/s1
InChIKeyFMUVUXYZCIMLHG-CFSSXQINSA-N
MW472.49 g/mol
LogP2.71
Rot. Bonds7

About 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98327016) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID98327016
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O8/c1-12-6-7-15(11-17(12)26(30)31)20-19(24(29)34-9-8-32-4)14(3)25-16-10-13(2)18(23(28)33-5)22(27)21(16)20/h6-7,11,13,18,20,25H,8-10H2,1-5H3/t13-,18-,20-/m1/s1
InChIKeyFMUVUXYZCIMLHG-CFSSXQINSA-N
XLogP2.71
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048956
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406562
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048890
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51522552
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666284
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
3-O-(2-methoxyethyl) 6-O-methyl (4S,6S,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29056368
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51392102
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705449
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5244504

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98327016) is 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is FMUVUXYZCIMLHG-CFSSXQINSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-12-6-7-15(11-17(12)26(30)31)20-19(24(29)34-9-8-32-4)14(3)25-16-10-13(2)18(23(28)33-5)22(27)21(16)20/h6-7,11,13,18,20,25H,8-10H2,1-5H3/t13-,18-,20-/m1/s1.
What are the key properties of 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98327016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).