2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid

C26H25N3O9 — CID 6439024

IUPAC2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c2nc(/C=C/c3ccccc3N(CC(=O)O)CC(=O)O)ccc2c1
InChIInChI=1S/C26H25N3O9/c1-38-19-10-17-7-9-18(27-26(17)21(11-19)29(14-24(34)35)15-25(36)37)8-6-16-4-2-3-5-20(16)28(12-22(30)31)13-23(32)33/h2-11H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/b8-6+
InChIKeyUBWJUXGEJRJLRS-SOFGYWHQSA-N
MW523.50 g/mol
LogP2.37
Rot. Bonds13

About 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid

2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 6439024) has the molecular formula C26H25N3O9 and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid
PubChem CID6439024
Molecular FormulaC26H25N3O9
Molecular Weight523.50 g/mol
Exact Mass523.16
IUPAC Name2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c2nc(/C=C/c3ccccc3N(CC(=O)O)CC(=O)O)ccc2c1
InChIInChI=1S/C26H25N3O9/c1-38-19-10-17-7-9-18(27-26(17)21(11-19)29(14-24(34)35)15-25(36)37)8-6-16-4-2-3-5-20(16)28(12-22(30)31)13-23(32)33/h2-11H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/b8-6+
InChIKeyUBWJUXGEJRJLRS-SOFGYWHQSA-N
XLogP2.37
TPSA177.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid (CID 6439024) is 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid is COc1cc(N(CC(=O)O)CC(=O)O)c2nc(/C=C/c3ccccc3N(CC(=O)O)CC(=O)O)ccc2c1.
What is the InChIKey of 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is UBWJUXGEJRJLRS-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H25N3O9/c1-38-19-10-17-7-9-18(27-26(17)21(11-19)29(14-24(34)35)15-25(36)37)8-6-16-4-2-3-5-20(16)28(12-22(30)31)13-23(32)33/h2-11H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/b8-6+.
What are the key properties of 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid?
2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 523.50 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl]ethenyl]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 6439024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).