methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate

C25H25NO6 — CID 41123558

IUPACmethyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1
InChIInChI=1S/C25H25NO6/c1-30-21-9-8-16(12-22(21)31-2)17-10-19-24(20(27)11-17)18(13-23(28)26-19)14-4-6-15(7-5-14)25(29)32-3/h4-9,12,17-18H,10-11,13H2,1-3H3,(H,26,28)/t17-,18-/m0/s1
InChIKeyQAKNWIDTAHBGIK-ROUUACIJSA-N
MW435.48 g/mol
LogP3.49
Rot. Bonds5

About methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate

methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate (PubChem CID 41123558) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
PubChem CID41123558
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namemethyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1
InChIInChI=1S/C25H25NO6/c1-30-21-9-8-16(12-22(21)31-2)17-10-19-24(20(27)11-17)18(13-23(28)26-19)14-4-6-15(7-5-14)25(29)32-3/h4-9,12,17-18H,10-11,13H2,1-3H3,(H,26,28)/t17-,18-/m0/s1
InChIKeyQAKNWIDTAHBGIK-ROUUACIJSA-N
XLogP3.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate with MolForge

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Related Compounds

(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
(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
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995633
(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
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443676
4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
7-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061756
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate (CID 41123558) is methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1.
What is the InChIKey of methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate?
The InChIKey is QAKNWIDTAHBGIK-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25NO6/c1-30-21-9-8-16(12-22(21)31-2)17-10-19-24(20(27)11-17)18(13-23(28)26-19)14-4-6-15(7-5-14)25(29)32-3/h4-9,12,17-18H,10-11,13H2,1-3H3,(H,26,28)/t17-,18-/m0/s1.
What are the key properties of methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate?
methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate is sourced from PubChem (CID 41123558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).