methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28BrNO6 — CID 995663

About methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995663) has the molecular formula C27H28BrNO6 and a molecular weight of 542.43 g/mol. Its IUPAC name is methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995663
• Molecular Formula: C27H28BrNO6
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.11
• IUPAC Name: methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C27H28BrNO6/c1-14-24(27(31)35-5)25(18-13-17(28)7-9-21(18)32-2)26-19(29-14)10-16(11-20(26)30)15-6-8-22(33-3)23(12-15)34-4/h6-9,12-13,16,25,29H,10-11H2,1-5H3/t16-,25-/m1/s1
• InChIKey: PDDNTAHRDPMZNX-PUAOIOHZSA-N
• XLogP: 5.01
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995663) is methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)ccc1OC.

What is the InChIKey of methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is PDDNTAHRDPMZNX-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H28BrNO6/c1-14-24(27(31)35-5)25(18-13-17(28)7-9-21(18)32-2)26-19(29-14)10-16(11-20(26)30)15-6-8-22(33-3)23(12-15)34-4/h6-9,12-13,16,25,29H,10-11H2,1-5H3/t16-,25-/m1/s1.

What are the key properties of methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).