6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H26BrNO5 — CID 124717352

IUPAC6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1
InChIInChI=1S/C23H26BrNO5/c1-11(2)30-23(28)18-13(4)25-16-9-12(3)17(22(27)29-5)21(26)20(16)19(18)14-7-6-8-15(24)10-14/h6-8,10-12,17,19,25H,9H2,1-5H3/t12-,17-,19+/m0/s1
InChIKeyWNVXJFMQFHADDP-OYYNGEPBSA-N
MW476.37 g/mol
LogP4.01
Rot. Bonds4

About 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 124717352) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID124717352
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1
InChIInChI=1S/C23H26BrNO5/c1-11(2)30-23(28)18-13(4)25-16-9-12(3)17(22(27)29-5)21(26)20(16)19(18)14-7-6-8-15(24)10-14/h6-8,10-12,17,19,25H,9H2,1-5H3/t12-,17-,19+/m0/s1
InChIKeyWNVXJFMQFHADDP-OYYNGEPBSA-N
XLogP4.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407025
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124720110
6-O-methyl 3-O-propan-2-yl (4S,6R,7R)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407064
6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049533
6-O-methyl 3-O-propan-2-yl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406648
6-O-methyl 3-O-propan-2-yl 4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322700
6-O-methyl 3-O-propan-2-yl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4671149
6-O-methyl 3-O-propan-2-yl 4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3974275
6-O-methyl 3-O-propan-2-yl (4S,6S,7R)-4-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406601
6-O-methyl 3-O-propan-2-yl 4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960509
6-O-methyl 3-O-propan-2-yl (4S,6R,7S)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094769
6-O-methyl 3-O-propan-2-yl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 27696669

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 124717352) is 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1.
What is the InChIKey of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is WNVXJFMQFHADDP-OYYNGEPBSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-11(2)30-23(28)18-13(4)25-16-9-12(3)17(22(27)29-5)21(26)20(16)19(18)14-7-6-8-15(24)10-14/h6-8,10-12,17,19,25H,9H2,1-5H3/t12-,17-,19+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 476.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 124717352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).