1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C33H33N5O2 — CID 5276107

IUPAC1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCNCC5)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)25-10-15-31-30(21-25)36-32(38(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(35-29)22-6-11-26(12-7-22)37-18-16-34-17-19-37/h6-15,20-21,27,34H,1-5,16-19H2,(H,39,40)
InChIKeyPJDANKKKQOCTIA-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.53
Rot. Bonds5

About 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276107) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276107
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCNCC5)cc4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)25-10-15-31-30(21-25)36-32(38(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(35-29)22-6-11-26(12-7-22)37-18-16-34-17-19-37/h6-15,20-21,27,34H,1-5,16-19H2,(H,39,40)
InChIKeyPJDANKKKQOCTIA-UHFFFAOYSA-N
XLogP6.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276107) is 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc(N5CCNCC5)cc4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is PJDANKKKQOCTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c39-33(40)25-10-15-31-30(21-25)36-32(38(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(35-29)22-6-11-26(12-7-22)37-18-16-34-17-19-37/h6-15,20-21,27,34H,1-5,16-19H2,(H,39,40).
What are the key properties of 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).