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

C19H20BrNO6 — CID 51465421

IUPACmethyl (4S,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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]2c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H20BrNO6/c1-8-4-12-16(18(24)15(8)19(25)27-3)10(7-14(22)21-12)9-5-11(20)17(23)13(6-9)26-2/h5-6,8,10,15,23H,4,7H2,1-3H3,(H,21,22)/t8-,10+,15-/m1/s1
InChIKeyNXSISCUBSDSTEL-UYNUJQBQSA-N
MW438.27 g/mol
LogP2.42
Rot. Bonds3

About 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

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 (PubChem CID 51465421) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (4S,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID51465421
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Namemethyl (4S,6R,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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]2c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H20BrNO6/c1-8-4-12-16(18(24)15(8)19(25)27-3)10(7-14(22)21-12)9-5-11(20)17(23)13(6-9)26-2/h5-6,8,10,15,23H,4,7H2,1-3H3,(H,21,22)/t8-,10+,15-/m1/s1
InChIKeyNXSISCUBSDSTEL-UYNUJQBQSA-N
XLogP2.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 4-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 3239250
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559496
3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4646779
3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28700806
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
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is NXSISCUBSDSTEL-UYNUJQBQSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-8-4-12-16(18(24)15(8)19(25)27-3)10(7-14(22)21-12)9-5-11(20)17(23)13(6-9)26-2/h5-6,8,10,15,23H,4,7H2,1-3H3,(H,21,22)/t8-,10+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51465421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).