dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C32H28ClFN2O6 — CID 98065181

About dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98065181) has the molecular formula C32H28ClFN2O6 and a molecular weight of 591.04 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98065181
• Molecular Formula: C32H28ClFN2O6
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.16
• IUPAC Name: dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C32H28ClFN2O6/c1-40-22-12-10-17(11-13-22)23-16-24-27(29(37)26(23)31(38)41-2)25(18-6-4-7-19(33)14-18)28(32(39)42-3)30(35)36(24)21-9-5-8-20(34)15-21/h4-15,23,25-26H,16,35H2,1-3H3/t23-,25-,26+/m0/s1
• InChIKey: DUEFDAFIIDPJOJ-AYRHNUGRSA-N
• XLogP: 5.23
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98065181) is dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

What is the SMILES notation for dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The canonical SMILES for dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is DUEFDAFIIDPJOJ-AYRHNUGRSA-N. The full InChI is InChI=1S/C32H28ClFN2O6/c1-40-22-12-10-17(11-13-22)23-16-24-27(29(37)26(23)31(38)41-2)25(18-6-4-7-19(33)14-18)28(32(39)42-3)30(35)36(24)21-9-5-8-20(34)15-21/h4-15,23,25-26H,16,35H2,1-3H3/t23-,25-,26+/m0/s1.

What are the key properties of dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 591.04 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98065181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).