2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H38N6O2 — CID 68928547

IUPAC2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1c(N)ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N)c(C)c2C)c1C
InChIInChI=1S/C38H38N6O2/c1-20-22(3)29(39)14-12-27(20)35-36(28-13-15-30(40)23(4)21(28)2)42-32-18-24(10-16-31(32)41-35)37-43-33-19-25(38(45)46)11-17-34(33)44(37)26-8-6-5-7-9-26/h10-19,26H,5-9,39-40H2,1-4H3,(H,45,46)
InChIKeyQDXKPWHHFOFGNM-UHFFFAOYSA-N
MW610.76 g/mol
LogP8.58
Rot. Bonds5

About 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 68928547) has the molecular formula C38H38N6O2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID68928547
Molecular FormulaC38H38N6O2
Molecular Weight610.76 g/mol
Exact Mass610.31
IUPAC Name2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1c(N)ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N)c(C)c2C)c1C
InChIInChI=1S/C38H38N6O2/c1-20-22(3)29(39)14-12-27(20)35-36(28-13-15-30(40)23(4)21(28)2)42-32-18-24(10-16-31(32)41-35)37-43-33-19-25(38(45)46)11-17-34(33)44(37)26-8-6-5-7-9-26/h10-19,26H,5-9,39-40H2,1-4H3,(H,45,46)
InChIKeyQDXKPWHHFOFGNM-UHFFFAOYSA-N
XLogP8.58
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 68928547) is 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1c(N)ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N)c(C)c2C)c1C.
What is the InChIKey of 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is QDXKPWHHFOFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O2/c1-20-22(3)29(39)14-12-27(20)35-36(28-13-15-30(40)23(4)21(28)2)42-32-18-24(10-16-31(32)41-35)37-43-33-19-25(38(45)46)11-17-34(33)44(37)26-8-6-5-7-9-26/h10-19,26H,5-9,39-40H2,1-4H3,(H,45,46).
What are the key properties of 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 8.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-amino-2,3-dimethylphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 68928547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).