3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

C22H24ClNO5 — CID 11898158

IUPAC3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO5/c1-5-29-22(27)17-12(3)24-15-9-11(2)16(21(26)28-4)20(25)19(15)18(17)13-7-6-8-14(23)10-13/h6-8,10-11,16,18-19H,5,9H2,1-4H3/t11-,16-,18+,19+/m1/s1
InChIKeyGEWUIAZIOXUKQX-KSSRHRQWSA-N
MW417.89 g/mol
LogP3.73
Rot. Bonds4

About 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 11898158) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
PubChem CID11898158
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C22H24ClNO5/c1-5-29-22(27)17-12(3)24-15-9-11(2)16(21(26)28-4)20(25)19(15)18(17)13-7-6-8-14(23)10-13/h6-8,10-11,16,18-19H,5,9H2,1-4H3/t11-,16-,18+,19+/m1/s1
InChIKeyGEWUIAZIOXUKQX-KSSRHRQWSA-N
XLogP3.73
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-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

3-O-ethyl 6-O-methyl (4S,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898126
diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7426586
6-O-methyl 3-O-propyl (4S,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070
3-O-ethyl 6-O-methyl (4R,4aS,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7331932
6-O-methyl 3-O-propyl (4S,4aS,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900089
6-O-methyl 3-O-propyl (4R,4aR,6S,7R)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900079
5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54462092
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11879741
diethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470821
6-O-methyl 3-O-propan-2-yl (4S,6S,7S)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7350801
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 11898158) is 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@@H](C(=O)OC)C(=O)[C@@H]2[C@H]1c1cccc(Cl)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The InChIKey is GEWUIAZIOXUKQX-KSSRHRQWSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-5-29-22(27)17-12(3)24-15-9-11(2)16(21(26)28-4)20(25)19(15)18(17)13-7-6-8-14(23)10-13/h6-8,10-11,16,18-19H,5,9H2,1-4H3/t11-,16-,18+,19+/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 417.89 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 11898158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).