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

C32H29ClN2O6 — CID 98065858

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

dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98065858) has the molecular formula C32H29ClN2O6 and a molecular weight of 573.05 g/mol. Its IUPAC name is dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98065858
• Molecular Formula: C32H29ClN2O6
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.17
• IUPAC Name: dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C32H29ClN2O6/c1-39-22-14-12-18(13-15-22)23-17-24-27(29(36)26(23)31(37)40-2)25(19-8-7-9-20(33)16-19)28(32(38)41-3)30(34)35(24)21-10-5-4-6-11-21/h4-16,23,25-26H,17,34H2,1-3H3/t23-,25+,26+/m0/s1
• InChIKey: YNDRVXLKMGWFCX-SKBVVQJISA-N
• XLogP: 5.10
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	5.10
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 (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98065858) is dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is COC(=O)C1=C(N)N(c2ccccc2)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 (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is YNDRVXLKMGWFCX-SKBVVQJISA-N. The full InChI is InChI=1S/C32H29ClN2O6/c1-39-22-14-12-18(13-15-22)23-17-24-27(29(36)26(23)31(37)40-2)25(19-8-7-9-20(33)16-19)28(32(38)41-3)30(34)35(24)21-10-5-4-6-11-21/h4-16,23,25-26H,17,34H2,1-3H3/t23-,25+,26+/m0/s1.

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

dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 573.05 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (4R,6R,7R)-2-amino-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98065858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).