6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid

C29H20BrN3O7 — CID 45256530

About 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid

6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid (PubChem CID 45256530) has the molecular formula C29H20BrN3O7 and a molecular weight of 602.40 g/mol. Its IUPAC name is 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid
• PubChem CID: 45256530
• Molecular Formula: C29H20BrN3O7
• Molecular Weight: 602.40 g/mol
• Exact Mass: 601.05
• IUPAC Name: 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2cc(Br)ccc2nc1NC(Cc1ccc(Oc2nc3ccccc3cc2C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C29H20BrN3O7/c30-18-7-10-23-17(12-18)14-20(27(34)35)25(31-23)32-24(29(38)39)11-15-5-8-19(9-6-15)40-26-21(28(36)37)13-16-3-1-2-4-22(16)33-26/h1-10,12-14,24H,11H2,(H,31,32)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: OIXQFCOYHNSRDO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 158.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.40
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid?

The IUPAC name of 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid (CID 45256530) is 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid?

The canonical SMILES for 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid is O=C(O)c1cc2cc(Br)ccc2nc1NC(Cc1ccc(Oc2nc3ccccc3cc2C(=O)O)cc1)C(=O)O.

What is the InChIKey of 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid?

The InChIKey is OIXQFCOYHNSRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrN3O7/c30-18-7-10-23-17(12-18)14-20(27(34)35)25(31-23)32-24(29(38)39)11-15-5-8-19(9-6-15)40-26-21(28(36)37)13-16-3-1-2-4-22(16)33-26/h1-10,12-14,24H,11H2,(H,31,32)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid?

6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid has a molecular weight of 602.40 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[1-carboxy-2-[4-(3-carboxyquinolin-2-yl)oxyphenyl]ethyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 45256530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).