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

C28H28BrNO6 — CID 1117737

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

propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1117737) has the molecular formula C28H28BrNO6 and a molecular weight of 554.44 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1117737
• Molecular Formula: C28H28BrNO6
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.11
• IUPAC Name: propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-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)OC(C)C)[C@H]3c2cc3c(cc2Br)OCO3)cc1
• InChI: InChI=1S/C28H28BrNO6/c1-14(2)36-28(32)25-15(3)30-21-9-17(16-5-7-18(33-4)8-6-16)10-22(31)27(21)26(25)19-11-23-24(12-20(19)29)35-13-34-23/h5-8,11-12,14,17,26,30H,9-10,13H2,1-4H3/t17-,26-/m1/s1
• InChIKey: KFHKMMHGGFDJBK-WGDIFIGCSA-N
• XLogP: 5.50
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	5.50
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-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1117737) is propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-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)OC(C)C)[C@H]3c2cc3c(cc2Br)OCO3)cc1.

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

The InChIKey is KFHKMMHGGFDJBK-WGDIFIGCSA-N. The full InChI is InChI=1S/C28H28BrNO6/c1-14(2)36-28(32)25-15(3)30-21-9-17(16-5-7-18(33-4)8-6-16)10-22(31)27(21)26(25)19-11-23-24(12-20(19)29)35-13-34-23/h5-8,11-12,14,17,26,30H,9-10,13H2,1-4H3/t17-,26-/m1/s1.

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

propan-2-yl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 554.44 g/mol, XLogP of 5.50, 5 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-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1117737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).