2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H22N6O2 — CID 135649133

IUPAC2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1
InChIInChI=1S/C26H22N6O2/c1-15-11-16(2)13-18(12-15)29-26(34)22-23-25(31-20-9-5-4-8-19(20)30-23)32(24(22)27)28-14-17-7-3-6-10-21(17)33/h3-14,33H,27H2,1-2H3,(H,29,34)/b28-14+
InChIKeyLJZAWWKMSHSYFG-CCVNUDIWSA-N
MW450.50 g/mol
LogP4.62
Rot. Bonds4

About 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 135649133) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID135649133
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1
InChIInChI=1S/C26H22N6O2/c1-15-11-16(2)13-18(12-15)29-26(34)22-23-25(31-20-9-5-4-8-19(20)30-23)32(24(22)27)28-14-17-7-3-6-10-21(17)33/h3-14,33H,27H2,1-2H3,(H,29,34)/b28-14+
InChIKeyLJZAWWKMSHSYFG-CCVNUDIWSA-N
XLogP4.62
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,5-dimethylphenyl)-1-[(Z)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6036166
2-amino-N-cyclopentyl-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1401099
2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649186
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2035162
2-amino-1-[(E)-furan-2-ylmethylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888628
2-amino-N-cyclohexyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135629332
2-amino-1-[(2-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1392203
2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868643
2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649171
2-amino-N-benzyl-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841966
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649154

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 135649133) is 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1.
What is the InChIKey of 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is LJZAWWKMSHSYFG-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-15-11-16(2)13-18(12-15)29-26(34)22-23-25(31-20-9-5-4-8-19(20)30-23)32(24(22)27)28-14-17-7-3-6-10-21(17)33/h3-14,33H,27H2,1-2H3,(H,29,34)/b28-14+.
What are the key properties of 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 135649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).