ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C25H25NO6 — CID 51506611

IUPACethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C25H25NO6/c1-3-32-25(30)23-16(14-7-5-4-6-8-14)12-18-22(24(23)29)17(13-21(28)26-18)15-9-10-19(27)20(11-15)31-2/h4-11,16-17,23,27H,3,12-13H2,1-2H3,(H,26,28)/t16-,17+,23+/m1/s1
InChIKeyVDAQUSVMOXSOLC-DGGJZMOXSA-N
MW435.48 g/mol
LogP3.19
Rot. Bonds5

About ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 51506611) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID51506611
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Nameethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C25H25NO6/c1-3-32-25(30)23-16(14-7-5-4-6-8-14)12-18-22(24(23)29)17(13-21(28)26-18)15-9-10-19(27)20(11-15)31-2/h4-11,16-17,23,27H,3,12-13H2,1-2H3,(H,26,28)/t16-,17+,23+/m1/s1
InChIKeyVDAQUSVMOXSOLC-DGGJZMOXSA-N
XLogP3.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506620
ethyl (4R,6S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314062
ethyl (4S,6S,7R)-4-(4-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331254
ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7335796
ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 5299173
methyl 4-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 3239250
ethyl (4S,6S,7S)-7-(furan-2-yl)-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331263
ethyl (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
diethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433426
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 51506611) is ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is VDAQUSVMOXSOLC-DGGJZMOXSA-N. The full InChI is InChI=1S/C25H25NO6/c1-3-32-25(30)23-16(14-7-5-4-6-8-14)12-18-22(24(23)29)17(13-21(28)26-18)15-9-10-19(27)20(11-15)31-2/h4-11,16-17,23,27H,3,12-13H2,1-2H3,(H,26,28)/t16-,17+,23+/m1/s1.
What are the key properties of ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 51506611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).