methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C24H21Cl2NO3 — CID 6982274

IUPACmethyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO3/c1-13-21(24(29)30-2)22(14-7-9-16(25)10-8-14)23-19(27-13)11-15(12-20(23)28)17-5-3-4-6-18(17)26/h3-10,15,21-22H,11-12H2,1-2H3/t15-,21?,22+/m0/s1
InChIKeyAKKBYFUGQQHVDG-BEIQIYDQSA-N
MW442.34 g/mol
LogP5.74
Rot. Bonds3

About methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6982274) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6982274
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Namemethyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2NO3/c1-13-21(24(29)30-2)22(14-7-9-16(25)10-8-14)23-19(27-13)11-15(12-20(23)28)17-5-3-4-6-18(17)26/h3-10,15,21-22H,11-12H2,1-2H3/t15-,21?,22+/m0/s1
InChIKeyAKKBYFUGQQHVDG-BEIQIYDQSA-N
XLogP5.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
methyl (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967779
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
methyl (4S,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960024
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
methyl (4S,7R)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7459992
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74712359
methyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313048
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090181

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6982274) is methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is AKKBYFUGQQHVDG-BEIQIYDQSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c1-13-21(24(29)30-2)22(14-7-9-16(25)10-8-14)23-19(27-13)11-15(12-20(23)28)17-5-3-4-6-18(17)26/h3-10,15,21-22H,11-12H2,1-2H3/t15-,21?,22+/m0/s1.
What are the key properties of methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 442.34 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6982274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).