diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C33H33N3O6 — CID 98064564

About diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98064564) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98064564
• Molecular Formula: C33H33N3O6
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.24
• IUPAC Name: diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C33H33N3O6/c1-4-41-32(38)27-24(20-11-9-15-23(17-20)40-3)18-25-28(30(27)37)26(21-12-10-16-35-19-21)29(33(39)42-5-2)31(34)36(25)22-13-7-6-8-14-22/h6-17,19,24,26-27H,4-5,18,34H2,1-3H3/t24-,26-,27+/m0/s1
• InChIKey: XIPFZPFUHVEWEL-DOEKTCAHSA-N
• XLogP: 4.62
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98064564) is diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1.

What is the InChIKey of diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is XIPFZPFUHVEWEL-DOEKTCAHSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-4-41-32(38)27-24(20-11-9-15-23(17-20)40-3)18-25-28(30(27)37)26(21-12-10-16-35-19-21)29(33(39)42-5-2)31(34)36(25)22-13-7-6-8-14-22/h6-17,19,24,26-27H,4-5,18,34H2,1-3H3/t24-,26-,27+/m0/s1.

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

diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 567.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6R,7R)-2-amino-7-(3-methoxyphenyl)-5-oxo-1-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98064564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).