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

C38H38N6O2 — CID 5276077

IUPAC2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)c1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C38H38N6O2/c1-42(2)28-16-10-24(11-17-28)35-36(25-12-18-29(19-13-25)43(3)4)40-32-22-26(14-20-31(32)39-35)37-41-33-23-27(38(45)46)15-21-34(33)44(37)30-8-6-5-7-9-30/h10-23,30H,5-9H2,1-4H3,(H,45,46)
InChIKeyYIEZQVPLDLUBSP-UHFFFAOYSA-N
MW610.76 g/mol
LogP8.32
Rot. Bonds7

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

2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276077) has the molecular formula C38H38N6O2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276077
Molecular FormulaC38H38N6O2
Molecular Weight610.76 g/mol
Exact Mass610.31
IUPAC Name2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)c1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C38H38N6O2/c1-42(2)28-16-10-24(11-17-28)35-36(25-12-18-29(19-13-25)43(3)4)40-32-22-26(14-20-31(32)39-35)37-41-33-23-27(38(45)46)15-21-34(33)44(37)30-8-6-5-7-9-30/h10-23,30H,5-9H2,1-4H3,(H,45,46)
InChIKeyYIEZQVPLDLUBSP-UHFFFAOYSA-N
XLogP8.32
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276077) is 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CN(C)c1ccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is YIEZQVPLDLUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O2/c1-42(2)28-16-10-24(11-17-28)35-36(25-12-18-29(19-13-25)43(3)4)40-32-22-26(14-20-31(32)39-35)37-41-33-23-27(38(45)46)15-21-34(33)44(37)30-8-6-5-7-9-30/h10-23,30H,5-9H2,1-4H3,(H,45,46).
What are the key properties of 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[4-(dimethylamino)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).