6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline

C31H33N5 — CID 11712618

IUPAC6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33N5/c1-31(2,3)25-12-10-23(11-13-25)30-33-27-7-4-8-28(29(27)34-30)36-18-16-35(17-19-36)21-22-9-14-26-24(20-22)6-5-15-32-26/h4-15,20H,16-19,21H2,1-3H3,(H,33,34)
InChIKeyIEJOVNUMBFLFRJ-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.40
Rot. Bonds4

About 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline (PubChem CID 11712618) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
PubChem CID11712618
Molecular FormulaC31H33N5
Molecular Weight475.64 g/mol
Exact Mass475.27
IUPAC Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33N5/c1-31(2,3)25-12-10-23(11-13-25)30-33-27-7-4-8-28(29(27)34-30)36-18-16-35(17-19-36)21-22-9-14-26-24(20-22)6-5-15-32-26/h4-15,20H,16-19,21H2,1-3H3,(H,33,34)
InChIKeyIEJOVNUMBFLFRJ-UHFFFAOYSA-N
XLogP6.40
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline (CID 11712618) is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The InChIKey is IEJOVNUMBFLFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5/c1-31(2,3)25-12-10-23(11-13-25)30-33-27-7-4-8-28(29(27)34-30)36-18-16-35(17-19-36)21-22-9-14-26-24(20-22)6-5-15-32-26/h4-15,20H,16-19,21H2,1-3H3,(H,33,34).
What are the key properties of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline has a molecular weight of 475.64 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 11712618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).