2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid

C26H22N3O9+ — CID 88704548

About 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid

2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid (PubChem CID 88704548) has the molecular formula C26H22N3O9+ and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid
• PubChem CID: 88704548
• Molecular Formula: C26H22N3O9+
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid
• SMILES: Cc1oc2c(O)c(O)ccc2c(=O)c1C(=O)NC(C(=O)NC1=CCNC=[C+]1)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C26H21N3O9/c1-13-20(22(33)17-6-7-18(30)23(34)24(17)38-13)25(35)29-21(26(36)28-15-8-10-27-11-9-15)14-2-4-16(5-3-14)37-12-19(31)32/h2-8,11,21,27H,10,12H2,1H3,(H4-,28,29,30,31,32,33,34,35,36)/p+1
• InChIKey: JMHLMGXCCKHOCT-UHFFFAOYSA-O
• XLogP: 1.37
• TPSA: 187.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid (CID 88704548) is 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid is Cc1oc2c(O)c(O)ccc2c(=O)c1C(=O)NC(C(=O)NC1=CCNC=[C+]1)c1ccc(OCC(=O)O)cc1.

What is the InChIKey of 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid?

The InChIKey is JMHLMGXCCKHOCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21N3O9/c1-13-20(22(33)17-6-7-18(30)23(34)24(17)38-13)25(35)29-21(26(36)28-15-8-10-27-11-9-15)14-2-4-16(5-3-14)37-12-19(31)32/h2-8,11,21,27H,10,12H2,1H3,(H4-,28,29,30,31,32,33,34,35,36)/p+1.

What are the key properties of 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid?

2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid has a molecular weight of 520.47 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,5-dihydro-1H-pyridin-5-ylium-4-ylamino)-1-[(7,8-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]-2-oxoethyl]phenoxy]acetic acid is sourced from PubChem (CID 88704548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).