(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C22H20N2O5 — CID 27521656

IUPAC(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O5/c1-29-17-7-5-13(6-8-17)15-10-19-22(20(25)11-15)18(12-21(26)23-19)14-3-2-4-16(9-14)24(27)28/h2-9,15,18H,10-12H2,1H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyFRPNJDBGQARFLL-MAUKXSAKSA-N
MW392.41 g/mol
LogP3.61
Rot. Bonds4

About (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 27521656) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID27521656
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N2O5/c1-29-17-7-5-13(6-8-17)15-10-19-22(20(25)11-15)18(12-21(26)23-19)14-3-2-4-16(9-14)24(27)28/h2-9,15,18H,10-12H2,1H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyFRPNJDBGQARFLL-MAUKXSAKSA-N
XLogP3.61
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
(4S,7R)-7-(4-methoxyphenyl)-4-(3-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645201
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683
(4R,7S)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645200
4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060689
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645206
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27522072
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 27521656) is (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is FRPNJDBGQARFLL-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-29-17-7-5-13(6-8-17)15-10-19-22(20(25)11-15)18(12-21(26)23-19)14-3-2-4-16(9-14)24(27)28/h2-9,15,18H,10-12H2,1H3,(H,23,26)/t15-,18+/m0/s1.
What are the key properties of (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 392.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 27521656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).