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

C23H25Cl2NO5 — CID 29049533

IUPAC6-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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO5/c1-10(2)31-23(29)18-12(4)26-16-8-11(3)17(22(28)30-5)21(27)20(16)19(18)13-6-7-14(24)15(25)9-13/h6-7,9-11,17,19,26H,8H2,1-5H3/t11-,17-,19-/m0/s1
InChIKeyFPLYPBVVPVQIBY-AHYKXKOGSA-N
MW466.36 g/mol
LogP4.56
Rot. Bonds4

About 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

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 (PubChem CID 29049533) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID29049533
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Name6-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
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H25Cl2NO5/c1-10(2)31-23(29)18-12(4)26-16-8-11(3)17(22(28)30-5)21(27)20(16)19(18)13-6-7-14(24)15(25)9-13/h6-7,9-11,17,19,26H,8H2,1-5H3/t11-,17-,19-/m0/s1
InChIKeyFPLYPBVVPVQIBY-AHYKXKOGSA-N
XLogP4.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.56
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 (4R,6S,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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 (4R,6S,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51562436
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,6S,7S)-4-(3-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124717352
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683181
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683182
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
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28718843
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is FPLYPBVVPVQIBY-AHYKXKOGSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-10(2)31-23(29)18-12(4)26-16-8-11(3)17(22(28)30-5)21(27)20(16)19(18)13-6-7-14(24)15(25)9-13/h6-7,9-11,17,19,26H,8H2,1-5H3/t11-,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.36 g/mol, XLogP of 4.56, 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 (4R,6S,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29049533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).