methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H26N2O7 — CID 1097287

IUPACmethyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C26H26N2O7/c1-14-23(26(30)35-4)24(17-12-21(33-2)22(34-3)13-19(17)28(31)32)25-18(27-14)10-16(11-20(25)29)15-8-6-5-7-9-15/h5-9,12-13,16,24,27H,10-11H2,1-4H3/t16-,24-/m0/s1
InChIKeyPIQNUXLQAYRRIR-FYSMJZIKSA-N
MW478.50 g/mol
LogP4.15
Rot. Bonds6

About methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1097287) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1097287
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Namemethyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C26H26N2O7/c1-14-23(26(30)35-4)24(17-12-21(33-2)22(34-3)13-19(17)28(31)32)25-18(27-14)10-16(11-20(25)29)15-8-6-5-7-9-15/h5-9,12-13,16,24,27H,10-11H2,1-4H3/t16-,24-/m0/s1
InChIKeyPIQNUXLQAYRRIR-FYSMJZIKSA-N
XLogP4.15
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112936
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125034
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1124976
methyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847626
methyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5131549
methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349873
methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349882
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1097287) is methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PIQNUXLQAYRRIR-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-14-23(26(30)35-4)24(17-12-21(33-2)22(34-3)13-19(17)28(31)32)25-18(27-14)10-16(11-20(25)29)15-8-6-5-7-9-15/h5-9,12-13,16,24,27H,10-11H2,1-4H3/t16-,24-/m0/s1.
What are the key properties of methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).