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

C18H18ClNO4 — CID 7443642

IUPACmethyl (4R,6S,7R)-4-(3-chlorophenyl)-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(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-9-6-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-4-3-5-11(19)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,20,21)/t9-,12-,15+/m1/s1
InChIKeyJHHBTHAUHPMWAV-BCQZVRRWSA-N
MW347.80 g/mol
LogP2.60
Rot. Bonds2

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

methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 7443642) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID7443642
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl (4R,6S,7R)-4-(3-chlorophenyl)-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(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-9-6-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-4-3-5-11(19)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,20,21)/t9-,12-,15+/m1/s1
InChIKeyJHHBTHAUHPMWAV-BCQZVRRWSA-N
XLogP2.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.60
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 (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-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688
methyl 4-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 3239250
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
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
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645308
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171
3-O-cycloheptyl 6-O-methyl (4S,6S,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124774189
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)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51465421

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 7443642) is methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl (4R,6S,7R)-4-(3-chlorophenyl)-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(Cl)c1.
What is the InChIKey of methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is JHHBTHAUHPMWAV-BCQZVRRWSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-9-6-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-4-3-5-11(19)7-10/h3-5,7,9,12,15H,6,8H2,1-2H3,(H,20,21)/t9-,12-,15+/m1/s1.
What are the key properties of methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 7443642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).