5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid

C23H24N4O3 — CID 118338388

IUPAC5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)ncn3C2(C)CCCCC2)c2nc[nH]c2c1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-23(8-4-3-5-9-23)27-13-26-16-10-14(6-7-17(16)27)15-11-18(30-2)19(22(28)29)21-20(15)24-12-25-21/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyWBZRVZUJADLAFB-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.97
Rot. Bonds4

About 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid

5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid (PubChem CID 118338388) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid
PubChem CID118338388
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)ncn3C2(C)CCCCC2)c2nc[nH]c2c1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-23(8-4-3-5-9-23)27-13-26-16-10-14(6-7-17(16)27)15-11-18(30-2)19(22(28)29)21-20(15)24-12-25-21/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyWBZRVZUJADLAFB-UHFFFAOYSA-N
XLogP4.97
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid (CID 118338388) is 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid is COc1cc(-c2ccc3c(c2)ncn3C2(C)CCCCC2)c2nc[nH]c2c1C(=O)O.
What is the InChIKey of 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid?
The InChIKey is WBZRVZUJADLAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-23(8-4-3-5-9-23)27-13-26-16-10-14(6-7-17(16)27)15-11-18(30-2)19(22(28)29)21-20(15)24-12-25-21/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid?
5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 118338388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).