1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

C33H33N5O2 — CID 23515502

IUPAC1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc(NCc4cccnc4)c3)c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)26-14-15-31-30(18-26)37-32(38(31)29-12-2-1-3-13-29)25-9-4-7-23(17-25)21-35-27-10-5-11-28(19-27)36-22-24-8-6-16-34-20-24/h4-11,14-20,29,35-36H,1-3,12-13,21-22H2,(H,39,40)
InChIKeyCSQOEVVZYOQWRH-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.53
Rot. Bonds9

About 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515502) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515502
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc(NCc4cccnc4)c3)c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)26-14-15-31-30(18-26)37-32(38(31)29-12-2-1-3-13-29)25-9-4-7-23(17-25)21-35-27-10-5-11-28(19-27)36-22-24-8-6-16-34-20-24/h4-11,14-20,29,35-36H,1-3,12-13,21-22H2,(H,39,40)
InChIKeyCSQOEVVZYOQWRH-UHFFFAOYSA-N
XLogP7.53
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515502) is 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc(NCc4cccnc4)c3)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is CSQOEVVZYOQWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c39-33(40)26-14-15-31-30(18-26)37-32(38(31)29-12-2-1-3-13-29)25-9-4-7-23(17-25)21-35-27-10-5-11-28(19-27)36-22-24-8-6-16-34-20-24/h4-11,14-20,29,35-36H,1-3,12-13,21-22H2,(H,39,40).
What are the key properties of 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[3-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).