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

C22H24N2O7 — CID 51666284

IUPAC3-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
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O7/c1-5-31-22(27)17-12(3)23-15-10-11(2)16(21(26)30-4)20(25)19(15)18(17)13-6-8-14(9-7-13)24(28)29/h6-9,11,16,18,23H,5,10H2,1-4H3/t11-,16+,18+/m1/s1
InChIKeyDTYKYOVCJZYUAE-VOZBZGINSA-N
MW428.44 g/mol
LogP2.77
Rot. Bonds5

About 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

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 (PubChem CID 51666284) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID51666284
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name3-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
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O7/c1-5-31-22(27)17-12(3)23-15-10-11(2)16(21(26)30-4)20(25)19(15)18(17)13-6-8-14(9-7-13)24(28)29/h6-9,11,16,18,23H,5,10H2,1-4H3/t11-,16+,18+/m1/s1
InChIKeyDTYKYOVCJZYUAE-VOZBZGINSA-N
XLogP2.77
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559834
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(4-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51665842
3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559829
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28871615
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51420043
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
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
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-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-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-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is DTYKYOVCJZYUAE-VOZBZGINSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-5-31-22(27)17-12(3)23-15-10-11(2)16(21(26)30-4)20(25)19(15)18(17)13-6-8-14(9-7-13)24(28)29/h6-9,11,16,18,23H,5,10H2,1-4H3/t11-,16+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51666284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).