2-methylpropyl (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 98122759

About 2-methylpropyl (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

2-methylpropyl (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 98122759) has the molecular formula C31H36BrNO7 and a molecular weight of 614.53 g/mol. Its IUPAC name is 2-methylpropyl (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: 2-methylpropyl (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: 98122759
• Molecular Formula: C31H36BrNO7
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-methylpropyl (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: COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C31H36BrNO7/c1-16(2)15-40-31(35)27-17(3)33-22-11-19(18-8-9-24(36-4)25(13-18)37-5)12-23(34)29(22)28(27)20-10-21(32)30(39-7)26(14-20)38-6/h8-10,13-14,16,19,28,33H,11-12,15H2,1-7H3/t19-,28-/m1/s1
• InChIKey: RHEKAAMPMMDYOL-WHLCRQNOSA-N
• XLogP: 6.04
• 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	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (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 2-methylpropyl (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 98122759) is 2-methylpropyl (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 2-methylpropyl (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 2-methylpropyl (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 COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of 2-methylpropyl (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 RHEKAAMPMMDYOL-WHLCRQNOSA-N. The full InChI is InChI=1S/C31H36BrNO7/c1-16(2)15-40-31(35)27-17(3)33-22-11-19(18-8-9-24(36-4)25(13-18)37-5)12-23(34)29(22)28(27)20-10-21(32)30(39-7)26(14-20)38-6/h8-10,13-14,16,19,28,33H,11-12,15H2,1-7H3/t19-,28-/m1/s1.

What are the key properties of 2-methylpropyl (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?

2-methylpropyl (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 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (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 98122759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).