4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid

C24H25N5O2 — CID 178011972

IUPAC4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)CC(C)(C)N2c1ccnc(C)c1
InChIInChI=1S/C24H25N5O2/c1-15-10-19(8-9-27-15)29-22-11-17(13-25)20(26)12-21(22)28(14-24(29,2)3)18-6-4-16(5-7-18)23(30)31/h4-13,25H,14,26H2,1-3H3,(H,30,31)/b25-13+
InChIKeyANFDIVKWRUPNRF-DHRITJCHSA-N
MW415.50 g/mol
LogP4.74
Rot. Bonds4

About 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid

4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid (PubChem CID 178011972) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid
PubChem CID178011972
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)CC(C)(C)N2c1ccnc(C)c1
InChIInChI=1S/C24H25N5O2/c1-15-10-19(8-9-27-15)29-22-11-17(13-25)20(26)12-21(22)28(14-24(29,2)3)18-6-4-16(5-7-18)23(30)31/h4-13,25H,14,26H2,1-3H3,(H,30,31)/b25-13+
InChIKeyANFDIVKWRUPNRF-DHRITJCHSA-N
XLogP4.74
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid with MolForge

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Related Compounds

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid
CID 178012014
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-oxo-2H-quinoxalin-1-yl]benzoic acid
CID 178011975
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,1'-cyclobutane]-6-amine
CID 178012054
1-(4-fluorophenyl)-7-methanimidoyl-4-(4-methylphenyl)spiro[3H-quinoxaline-2,3'-oxolane]-6-amine
CID 178011962
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012072
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
7-amino-6-methanimidoyl-4-(2-methyl-4-pyridinyl)-3-propan-2-yl-2H-isoquinolin-1-one
CID 166783472
(3-amino-4-methanimidoylphenyl)-morpholin-4-ylmethanone
CID 144998391
2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine
CID 123347129

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid?
The IUPAC name of 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid (CID 178011972) is 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid.
What is the SMILES notation for 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid?
The canonical SMILES for 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid is [H]/N=C/c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)CC(C)(C)N2c1ccnc(C)c1.
What is the InChIKey of 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid?
The InChIKey is ANFDIVKWRUPNRF-DHRITJCHSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-15-10-19(8-9-27-15)29-22-11-17(13-25)20(26)12-21(22)28(14-24(29,2)3)18-6-4-16(5-7-18)23(30)31/h4-13,25H,14,26H2,1-3H3,(H,30,31)/b25-13+.
What are the key properties of 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid?
4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid has a molecular weight of 415.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid is sourced from PubChem (CID 178011972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).