2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid

C31H21N5O6 — CID 123501817

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid (PubChem CID 123501817) has the molecular formula C31H21N5O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
• PubChem CID: 123501817
• Molecular Formula: C31H21N5O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
• SMILES: O=C(Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)NCc1ccc(-c2nncnn2)cc1
• InChI: InChI=1S/C31H21N5O6/c37-20-6-9-23-26(13-20)42-27-14-21(38)7-10-24(27)29(23)25-11-18(3-8-22(25)31(40)41)12-28(39)32-15-17-1-4-19(5-2-17)30-35-33-16-34-36-30/h1-11,13-14,16,37H,12,15H2,(H,32,39)(H,40,41)
• InChIKey: VSWGYAJVPSDTOI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 168.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid (CID 123501817) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)NCc1ccc(-c2nncnn2)cc1.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid?

The InChIKey is VSWGYAJVPSDTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O6/c37-20-6-9-23-26(13-20)42-27-14-21(38)7-10-24(27)29(23)25-11-18(3-8-22(25)31(40)41)12-28(39)32-15-17-1-4-19(5-2-17)30-35-33-16-34-36-30/h1-11,13-14,16,37H,12,15H2,(H,32,39)(H,40,41).

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid is sourced from PubChem (CID 123501817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).