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

C26H27NO6 — CID 51506620

IUPACethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-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(OC)c(OC)c1
InChIInChI=1S/C26H27NO6/c1-4-33-26(30)24-17(15-8-6-5-7-9-15)13-19-23(25(24)29)18(14-22(28)27-19)16-10-11-20(31-2)21(12-16)32-3/h5-12,17-18,24H,4,13-14H2,1-3H3,(H,27,28)/t17-,18+,24+/m1/s1
InChIKeySSKVTBHYWJLZNR-YTZAWJCFSA-N
MW449.50 g/mol
LogP3.50
Rot. Bonds6

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

ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 51506620) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID51506620
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-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(OC)c(OC)c1
InChIInChI=1S/C26H27NO6/c1-4-33-26(30)24-17(15-8-6-5-7-9-15)13-19-23(25(24)29)18(14-22(28)27-19)16-10-11-20(31-2)21(12-16)32-3/h5-12,17-18,24H,4,13-14H2,1-3H3,(H,27,28)/t17-,18+,24+/m1/s1
InChIKeySSKVTBHYWJLZNR-YTZAWJCFSA-N
XLogP3.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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,7S)-7-(furan-2-yl)-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331263
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
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
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,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-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 51506620) is ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-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(OC)c(OC)c1.
What is the InChIKey of ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is SSKVTBHYWJLZNR-YTZAWJCFSA-N. The full InChI is InChI=1S/C26H27NO6/c1-4-33-26(30)24-17(15-8-6-5-7-9-15)13-19-23(25(24)29)18(14-22(28)27-19)16-10-11-20(31-2)21(12-16)32-3/h5-12,17-18,24H,4,13-14H2,1-3H3,(H,27,28)/t17-,18+,24+/m1/s1.
What are the key properties of ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 51506620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).