2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H31ClN2O4 — CID 7083964

IUPAC2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H31ClN2O4/c1-17-25(28(33)35-14-13-34-4)26(19-7-11-22(12-8-19)31(2)3)27-23(30-17)15-20(16-24(27)32)18-5-9-21(29)10-6-18/h5-12,20,25-26H,13-16H2,1-4H3/t20-,25?,26-/m0/s1
InChIKeyBMQQXXCDDGLUKS-NSVYTFCXSA-N
MW495.02 g/mol
LogP5.17
Rot. Bonds7

About 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7083964) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7083964
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H31ClN2O4/c1-17-25(28(33)35-14-13-34-4)26(19-7-11-22(12-8-19)31(2)3)27-23(30-17)15-20(16-24(27)32)18-5-9-21(29)10-6-18/h5-12,20,25-26H,13-16H2,1-4H3/t20-,25?,26-/m0/s1
InChIKeyBMQQXXCDDGLUKS-NSVYTFCXSA-N
XLogP5.17
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084108
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084116
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089954
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
ethyl (4S,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959991
2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74712359
benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6982158
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
2-methoxyethyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089977
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968198

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7083964) is 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is BMQQXXCDDGLUKS-NSVYTFCXSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-17-25(28(33)35-14-13-34-4)26(19-7-11-22(12-8-19)31(2)3)27-23(30-17)15-20(16-24(27)32)18-5-9-21(29)10-6-18/h5-12,20,25-26H,13-16H2,1-4H3/t20-,25?,26-/m0/s1.
What are the key properties of 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).