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

C30H34BrNO6 — CID 98120521

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

[(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120521) has the molecular formula C30H34BrNO6 and a molecular weight of 584.51 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120521
• Molecular Formula: C30H34BrNO6
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.16
• IUPAC Name: [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C30H34BrNO6/c1-7-16(2)38-30(34)27-17(3)32-23-12-19(18-8-10-20(35-4)11-9-18)13-24(33)29(23)28(27)21-14-25(36-5)26(37-6)15-22(21)31/h8-11,14-16,19,28,32H,7,12-13H2,1-6H3/t16-,19-,28+/m1/s1
• InChIKey: UXDYYOUDMJICQL-RCAOJXLUSA-N
• XLogP: 6.18
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120521) is [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is UXDYYOUDMJICQL-RCAOJXLUSA-N. The full InChI is InChI=1S/C30H34BrNO6/c1-7-16(2)38-30(34)27-17(3)32-23-12-19(18-8-10-20(35-4)11-9-18)13-24(33)29(23)28(27)21-14-25(36-5)26(37-6)15-22(21)31/h8-11,14-16,19,28,32H,7,12-13H2,1-6H3/t16-,19-,28+/m1/s1.

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

[(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 584.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).