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

C25H26N2O8 — CID 28700874

IUPAC(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H26N2O8/c1-4-35-22-10-14(8-19(25(22)30)27(31)32)17-12-23(29)26-18-7-13(9-20(28)24(17)18)16-11-15(33-2)5-6-21(16)34-3/h5-6,8,10-11,13,17,30H,4,7,9,12H2,1-3H3,(H,26,29)/t13-,17-/m1/s1
InChIKeyUXRVTKZRVXCELC-CXAGYDPISA-N
MW482.49 g/mol
LogP3.72
Rot. Bonds7

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

(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 28700874) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID28700874
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H26N2O8/c1-4-35-22-10-14(8-19(25(22)30)27(31)32)17-12-23(29)26-18-7-13(9-20(28)24(17)18)16-11-15(33-2)5-6-21(16)34-3/h5-6,8,10-11,13,17,30H,4,7,9,12H2,1-3H3,(H,26,29)/t13-,17-/m1/s1
InChIKeyUXRVTKZRVXCELC-CXAGYDPISA-N
XLogP3.72
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.72
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'}

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Related Compounds

(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94854842
(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,7S)-7-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414034
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)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123647
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063334
(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-(2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413074
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414041
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239739
4-(2,4-dimethoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064803
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (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) is (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is UXRVTKZRVXCELC-CXAGYDPISA-N. The full InChI is InChI=1S/C25H26N2O8/c1-4-35-22-10-14(8-19(25(22)30)27(31)32)17-12-23(29)26-18-7-13(9-20(28)24(17)18)16-11-15(33-2)5-6-21(16)34-3/h5-6,8,10-11,13,17,30H,4,7,9,12H2,1-3H3,(H,26,29)/t13-,17-/m1/s1.
What are the key properties of (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 482.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 28700874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).