4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C25H23BrN2O5 — CID 2949071

About 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 2949071) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 2949071
• Molecular Formula: C25H23BrN2O5
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.08
• IUPAC Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)C2c2cc3c(cc2Br)OCO3)cc1
• InChI: InChI=1S/C25H23BrN2O5/c1-13-22(25(30)28-14-6-8-15(31-2)9-7-14)23(24-18(27-13)4-3-5-19(24)29)16-10-20-21(11-17(16)26)33-12-32-20/h6-11,23,27H,3-5,12H2,1-2H3,(H,28,30)
• InChIKey: DYMPXEYIIXNHOW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 2949071) is 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)C2c2cc3c(cc2Br)OCO3)cc1.

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

The InChIKey is DYMPXEYIIXNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-13-22(25(30)28-14-6-8-15(31-2)9-7-14)23(24-18(27-13)4-3-5-19(24)29)16-10-20-21(11-17(16)26)33-12-32-20/h6-11,23,27H,3-5,12H2,1-2H3,(H,28,30).

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

4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 511.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 2949071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).