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

C19H21NO4 — CID 40645308

IUPACmethyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-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]2c1ccccc1C
InChIInChI=1S/C19H21NO4/c1-10-6-4-5-7-12(10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)/t11-,13-,16-/m1/s1
InChIKeyBKEPXBJNGPWEGT-AXAPSJFSSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds2

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

methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 40645308) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID40645308
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-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]2c1ccccc1C
InChIInChI=1S/C19H21NO4/c1-10-6-4-5-7-12(10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)/t11-,13-,16-/m1/s1
InChIKeyBKEPXBJNGPWEGT-AXAPSJFSSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,6S,7R)-4-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688
methyl (4R,6R,7R)-4-(2,3-dimethoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645314
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 (4S,6R,7R)-7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7098734
3-O-ethyl 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667441
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094672
methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443642
methyl 4-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 3239250
methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7269202
methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 11892814
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049554
3-O-ethyl 6-O-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158462

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 40645308) is methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-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]2c1ccccc1C.
What is the InChIKey of methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is BKEPXBJNGPWEGT-AXAPSJFSSA-N. The full InChI is InChI=1S/C19H21NO4/c1-10-6-4-5-7-12(10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)/t11-,13-,16-/m1/s1.
What are the key properties of methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 40645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).