dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

C21H22N2O7 — CID 11879741

IUPACdimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)C2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-10-9-14-18(19(24)15(10)20(25)29-3)17(16(11(2)22-14)21(26)30-4)12-5-7-13(8-6-12)23(27)28/h5-8,10,15,17-18H,9H2,1-4H3/t10-,15-,17-,18?/m1/s1
InChIKeyAHNZUBPLIOLKRW-ONFDLDFRSA-N
MW414.41 g/mol
LogP2.59
Rot. Bonds4

About dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 11879741) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
PubChem CID11879741
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namedimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)C2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-10-9-14-18(19(24)15(10)20(25)29-3)17(16(11(2)22-14)21(26)30-4)12-5-7-13(8-6-12)23(27)28/h5-8,10,15,17-18H,9H2,1-4H3/t10-,15-,17-,18?/m1/s1
InChIKeyAHNZUBPLIOLKRW-ONFDLDFRSA-N
XLogP2.59
TPSA125.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
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,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898126
3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
3-O-ethyl 6-O-methyl (4R,4aS,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7331932
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7350801
6-O-methyl 3-O-propyl (4S,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91025195
6-O-methyl 3-O-propyl (4S,4aS,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900089
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
6-O-methyl 3-O-propyl (4R,4aR,6S,7R)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900079
diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7426586
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 11879741) is dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is COC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)C2[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The InChIKey is AHNZUBPLIOLKRW-ONFDLDFRSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-10-9-14-18(19(24)15(10)20(25)29-3)17(16(11(2)22-14)21(26)30-4)12-5-7-13(8-6-12)23(27)28/h5-8,10,15,17-18H,9H2,1-4H3/t10-,15-,17-,18?/m1/s1.
What are the key properties of dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 11879741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).