methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C20H23NO6 — CID 40645314

IUPACmethyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-10-8-13-17(18(23)16(10)20(24)27-4)12(9-15(22)21-13)11-6-5-7-14(25-2)19(11)26-3/h5-7,10,12,16H,8-9H2,1-4H3,(H,21,22)/t10-,12-,16-/m1/s1
InChIKeyJCMCWRLKMVFZDA-NSODJVPESA-N
MW373.41 g/mol
LogP1.96
Rot. Bonds4

About methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 40645314) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID40645314
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namemethyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-10-8-13-17(18(23)16(10)20(24)27-4)12(9-15(22)21-13)11-6-5-7-14(25-2)19(11)26-3/h5-7,10,12,16H,8-9H2,1-4H3,(H,21,22)/t10-,12-,16-/m1/s1
InChIKeyJCMCWRLKMVFZDA-NSODJVPESA-N
XLogP1.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R,6R,7S)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645315
methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645308
methyl (4R,6S,7R)-4-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688
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
3-O-cyclohexyl 6-O-methyl (4S,6S,7R)-4-(2,3-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98260561
methyl (4S,6R,7R)-7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7098734
methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443642
methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 98326858
methyl (4S,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51465421
methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 17060594
methyl (4R,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 41123621

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 40645314) is methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC.
What is the InChIKey of methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is JCMCWRLKMVFZDA-NSODJVPESA-N. The full InChI is InChI=1S/C20H23NO6/c1-10-8-13-17(18(23)16(10)20(24)27-4)12(9-15(22)21-13)11-6-5-7-14(25-2)19(11)26-3/h5-7,10,12,16H,8-9H2,1-4H3,(H,21,22)/t10-,12-,16-/m1/s1.
What are the key properties of methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 40645314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).