7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid

C22H22N4O3 — CID 118350312

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(=O)O
InChIInChI=1S/C22H22N4O3/c1-29-18-10-15(20-21(24-11-23-20)19(18)22(27)28)13-7-8-17-16(9-13)25-12-26(17)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,27,28)
InChIKeyKDOCEAFMXXCBQN-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.79
Rot. Bonds4

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid

7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid (PubChem CID 118350312) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid
PubChem CID118350312
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(=O)O
InChIInChI=1S/C22H22N4O3/c1-29-18-10-15(20-21(24-11-23-20)19(18)22(27)28)13-7-8-17-16(9-13)25-12-26(17)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,27,28)
InChIKeyKDOCEAFMXXCBQN-UHFFFAOYSA-N
XLogP4.79
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid (CID 118350312) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid is COc1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(=O)O.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid?
The InChIKey is KDOCEAFMXXCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-18-10-15(20-21(24-11-23-20)19(18)22(27)28)13-7-8-17-16(9-13)25-12-26(17)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid?
7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 118350312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).