1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C33H29N5O4 — CID 23515593

IUPAC1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc(NC(=O)c4cccnc4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H29N5O4/c39-31(35-25-7-4-8-26(19-25)36-32(40)24-6-5-17-34-20-24)22-13-11-21(12-14-22)30-37-28-18-23(33(41)42)15-16-29(28)38(30)27-9-2-1-3-10-27/h4-8,11-20,27H,1-3,9-10H2,(H,35,39)(H,36,40)(H,41,42)
InChIKeyJNNYJXKMMMYKOC-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.81
Rot. Bonds7

About 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515593) has the molecular formula C33H29N5O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515593
Molecular FormulaC33H29N5O4
Molecular Weight559.63 g/mol
Exact Mass559.22
IUPAC Name1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc(NC(=O)c4cccnc4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H29N5O4/c39-31(35-25-7-4-8-26(19-25)36-32(40)24-6-5-17-34-20-24)22-13-11-21(12-14-22)30-37-28-18-23(33(41)42)15-16-29(28)38(30)27-9-2-1-3-10-27/h4-8,11-20,27H,1-3,9-10H2,(H,35,39)(H,36,40)(H,41,42)
InChIKeyJNNYJXKMMMYKOC-UHFFFAOYSA-N
XLogP6.81
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515593) is 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)Nc3cccc(NC(=O)c4cccnc4)c3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is JNNYJXKMMMYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4/c39-31(35-25-7-4-8-26(19-25)36-32(40)24-6-5-17-34-20-24)22-13-11-21(12-14-22)30-37-28-18-23(33(41)42)15-16-29(28)38(30)27-9-2-1-3-10-27/h4-8,11-20,27H,1-3,9-10H2,(H,35,39)(H,36,40)(H,41,42).
What are the key properties of 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[3-(pyridine-3-carbonylamino)phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).