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

C24H24N2O8 — CID 28789943

IUPAC(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C24H24N2O8/c1-32-19-5-4-12(9-20(19)33-2)13-6-16-23(18(27)8-13)15(11-22(28)25-16)14-7-17(26(30)31)24(29)21(10-14)34-3/h4-5,7,9-10,13,15,29H,6,8,11H2,1-3H3,(H,25,28)/t13-,15-/m1/s1
InChIKeyNWAYBMGAUOHTIJ-UKRRQHHQSA-N
MW468.46 g/mol
LogP3.33
Rot. Bonds6

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

(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 28789943) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID28789943
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C24H24N2O8/c1-32-19-5-4-12(9-20(19)33-2)13-6-16-23(18(27)8-13)15(11-22(28)25-16)14-7-17(26(30)31)24(29)21(10-14)34-3/h4-5,7,9-10,13,15,29H,6,8,11H2,1-3H3,(H,25,28)/t13-,15-/m1/s1
InChIKeyNWAYBMGAUOHTIJ-UKRRQHHQSA-N
XLogP3.33
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
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'}

Analyze (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17065097
(4S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28689437
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28700874
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
CID 41123558
(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
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (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) is (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-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]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is NWAYBMGAUOHTIJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-32-19-5-4-12(9-20(19)33-2)13-6-16-23(18(27)8-13)15(11-22(28)25-16)14-7-17(26(30)31)24(29)21(10-14)34-3/h4-5,7,9-10,13,15,29H,6,8,11H2,1-3H3,(H,25,28)/t13-,15-/m1/s1.
What are the key properties of (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 468.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 28789943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).