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

C28H30BrNO6 — CID 6960159

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

propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960159) has the molecular formula C28H30BrNO6 and a molecular weight of 556.45 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960159
• Molecular Formula: C28H30BrNO6
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.13
• IUPAC Name: propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC(C)C)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C28H30BrNO6/c1-14(2)36-28(33)24-15(3)30-21-11-17(16-6-8-19(34-4)9-7-16)12-22(31)26(21)25(24)18-10-20(29)27(32)23(13-18)35-5/h6-10,13-14,17,24-25,32H,11-12H2,1-5H3/t17-,24?,25-/m1/s1
• InChIKey: PZHAZKRBGNNDER-ULBRSDOQSA-N
• XLogP: 5.70
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960159) is propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC(C)C)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1.

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

The InChIKey is PZHAZKRBGNNDER-ULBRSDOQSA-N. The full InChI is InChI=1S/C28H30BrNO6/c1-14(2)36-28(33)24-15(3)30-21-11-17(16-6-8-19(34-4)9-7-16)12-22(31)26(21)25(24)18-10-20(29)27(32)23(13-18)35-5/h6-10,13-14,17,24-25,32H,11-12H2,1-5H3/t17-,24?,25-/m1/s1.

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

propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 556.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).