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

C31H36BrNO7 — CID 98122928

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

[(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122928) has the molecular formula C31H36BrNO7 and a molecular weight of 614.53 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122928
• Molecular Formula: C31H36BrNO7
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-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)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1
• InChI: InChI=1S/C31H36BrNO7/c1-8-16(2)40-31(35)27-17(3)33-22-12-19(18-9-10-24(36-4)25(14-18)37-5)13-23(34)29(22)28(27)20-11-21(32)30(39-7)26(15-20)38-6/h9-11,14-16,19,28,33H,8,12-13H2,1-7H3/t16-,19+,28+/m0/s1
• InChIKey: XXJFTXQYOOHVJZ-VGHVDPOBSA-N
• XLogP: 6.19
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122928) is [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-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)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1.

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

The InChIKey is XXJFTXQYOOHVJZ-VGHVDPOBSA-N. The full InChI is InChI=1S/C31H36BrNO7/c1-8-16(2)40-31(35)27-17(3)33-22-12-19(18-9-10-24(36-4)25(14-18)37-5)13-23(34)29(22)28(27)20-11-21(32)30(39-7)26(15-20)38-6/h9-11,14-16,19,28,33H,8,12-13H2,1-7H3/t16-,19+,28+/m0/s1.

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

[(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 614.53 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4S,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).