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

C23H22N2O6 — CID 27525781

IUPAC(4S,7R)-7-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C23H22N2O6/c1-30-20-7-6-13(11-21(20)31-2)15-9-18-23(19(26)10-15)17(12-22(27)24-18)14-4-3-5-16(8-14)25(28)29/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,24,27)/t15-,17+/m1/s1
InChIKeyGUCVVXLQCXVZEN-WBVHZDCISA-N
MW422.44 g/mol
LogP3.62
Rot. Bonds5

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

(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 27525781) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID27525781
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(4S,7R)-7-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C23H22N2O6/c1-30-20-7-6-13(11-21(20)31-2)15-9-18-23(19(26)10-15)17(12-22(27)24-18)14-4-3-5-16(8-14)25(28)29/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,24,27)/t15-,17+/m1/s1
InChIKeyGUCVVXLQCXVZEN-WBVHZDCISA-N
XLogP3.62
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
9-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3256324
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28789943
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
4-(3-methoxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062341
7-(4-ethoxy-3-methoxyphenyl)-4-(3-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061170

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 27525781) is (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-7-(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is GUCVVXLQCXVZEN-WBVHZDCISA-N. The full InChI is InChI=1S/C23H22N2O6/c1-30-20-7-6-13(11-21(20)31-2)15-9-18-23(19(26)10-15)17(12-22(27)24-18)14-4-3-5-16(8-14)25(28)29/h3-8,11,15,17H,9-10,12H2,1-2H3,(H,24,27)/t15-,17+/m1/s1.
What are the key properties of (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 422.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 27525781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).