4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate

C25H25N5O6 — CID 139165425

IUPAC4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate
SMILESCN(C)C=O.O.O=C(O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H16N4O4.C3H7NO.H2O/c27-21(28)13-5-9-15(10-6-13)23-19-20(26-18-4-2-1-3-17(18)25-19)24-16-11-7-14(8-12-16)22(29)30;1-4(2)3-5;/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30);3H,1-2H3;1H2
InChIKeyMWTODHBCYAYYRE-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.39
Rot. Bonds7

About 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate

4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate (PubChem CID 139165425) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate.

Molecular Properties

Compound Name4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate
PubChem CID139165425
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate
SMILESCN(C)C=O.O.O=C(O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H16N4O4.C3H7NO.H2O/c27-21(28)13-5-9-15(10-6-13)23-19-20(26-18-4-2-1-3-17(18)25-19)24-16-11-7-14(8-12-16)22(29)30;1-4(2)3-5;/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30);3H,1-2H3;1H2
InChIKeyMWTODHBCYAYYRE-UHFFFAOYSA-N
XLogP3.39
TPSA176.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate?
The IUPAC name of 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate (CID 139165425) is 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate.
What is the SMILES notation for 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate?
The canonical SMILES for 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate is CN(C)C=O.O.O=C(O)c1ccc(Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate?
The InChIKey is MWTODHBCYAYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4.C3H7NO.H2O/c27-21(28)13-5-9-15(10-6-13)23-19-20(26-18-4-2-1-3-17(18)25-19)24-16-11-7-14(8-12-16)22(29)30;1-4(2)3-5;/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30);3H,1-2H3;1H2.
What are the key properties of 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate?
4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate has a molecular weight of 491.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-carboxyanilino)quinoxalin-2-yl]amino]benzoic acid;N,N-dimethylformamide;hydrate is sourced from PubChem (CID 139165425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).