7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline

C31H33N5 — CID 44572287

IUPAC7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33N5/c1-31(2,3)25-13-11-24(12-14-25)30-33-26-7-4-8-28(29(26)34-30)36-18-16-35(17-19-36)21-22-9-10-23-6-5-15-32-27(23)20-22/h4-15,20H,16-19,21H2,1-3H3,(H,33,34)
InChIKeyPMJQOTOFZRASBJ-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.40
Rot. Bonds4

About 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline

7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline (PubChem CID 44572287) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
PubChem CID44572287
Molecular FormulaC31H33N5
Molecular Weight475.64 g/mol
Exact Mass475.27
IUPAC Name7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C31H33N5/c1-31(2,3)25-13-11-24(12-14-25)30-33-26-7-4-8-28(29(26)34-30)36-18-16-35(17-19-36)21-22-9-10-23-6-5-15-32-27(23)20-22/h4-15,20H,16-19,21H2,1-3H3,(H,33,34)
InChIKeyPMJQOTOFZRASBJ-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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Related Compounds

2-Amino-3-methylimidazo(4,5-f)quinoline
CID 53462
2-Amino-3,4-dimethylimidazo(4,5-f)quinoline
CID 62274
Mavorixafor
CID 11256587
Toreforant
CID 23650961
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
PF-4708671
CID 51371303
Apto-253
CID 11960271
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
SB-525334
CID 9967941
BN-81,644
CID 9802572
B-Raf inhibitor 1
CID 44223999

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline (CID 44572287) is 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
The InChIKey is PMJQOTOFZRASBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5/c1-31(2,3)25-13-11-24(12-14-25)30-33-26-7-4-8-28(29(26)34-30)36-18-16-35(17-19-36)21-22-9-10-23-6-5-15-32-27(23)20-22/h4-15,20H,16-19,21H2,1-3H3,(H,33,34).
What are the key properties of 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline?
7-[[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 7-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 44572287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).