4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C31H31BrN3O4+ — CID 4749971

About 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4749971) has the molecular formula C31H31BrN3O4+ and a molecular weight of 589.51 g/mol. Its IUPAC name is 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4749971
• Molecular Formula: C31H31BrN3O4+
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.15
• IUPAC Name: 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ccc(C)c[nH+]3)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1Br
• InChI: InChI=1S/C31H30BrN3O4/c1-18-11-14-27(33-16-18)35-31(37)28-19(2)34-23-8-6-9-24(36)30(23)29(28)20-12-13-25(38-3)21(15-20)17-39-26-10-5-4-7-22(26)32/h4-5,7-8,10-16,29-30,34H,6,9,17H2,1-3H3,(H,33,35,37)/p+1
• InChIKey: CNEAVPYQTMGPLY-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4749971) is 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(C)c[nH+]3)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1Br.

What is the InChIKey of 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is CNEAVPYQTMGPLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30BrN3O4/c1-18-11-14-27(33-16-18)35-31(37)28-19(2)34-23-8-6-9-24(36)30(23)29(28)20-12-13-25(38-3)21(15-20)17-39-26-10-5-4-7-22(26)32/h4-5,7-8,10-16,29-30,34H,6,9,17H2,1-3H3,(H,33,35,37)/p+1.

What are the key properties of 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 589.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4749971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).