5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

C30H32N6 — CID 11583756

IUPAC5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H32N6/c1-30(2,3)23-12-10-21(11-13-23)29-33-25-8-5-9-26(28(25)34-29)36-18-16-35(17-19-36)20-22-6-4-7-24-27(22)32-15-14-31-24/h4-15H,16-20H2,1-3H3,(H,33,34)
InChIKeyMRIRODCBQYGJJC-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.79
Rot. Bonds4

About 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (PubChem CID 11583756) has the molecular formula C30H32N6 and a molecular weight of 476.63 g/mol. Its IUPAC name is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
PubChem CID11583756
Molecular FormulaC30H32N6
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H32N6/c1-30(2,3)23-12-10-21(11-13-23)29-33-25-8-5-9-26(28(25)34-29)36-18-16-35(17-19-36)20-22-6-4-7-24-27(22)32-15-14-31-24/h4-15H,16-20H2,1-3H3,(H,33,34)
InChIKeyMRIRODCBQYGJJC-UHFFFAOYSA-N
XLogP5.79
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (CID 11583756) is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.
What is the SMILES notation for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The canonical SMILES for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The InChIKey is MRIRODCBQYGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6/c1-30(2,3)23-12-10-21(11-13-23)29-33-25-8-5-9-26(28(25)34-29)36-18-16-35(17-19-36)20-22-6-4-7-24-27(22)32-15-14-31-24/h4-15H,16-20H2,1-3H3,(H,33,34).
What are the key properties of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline has a molecular weight of 476.63 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is sourced from PubChem (CID 11583756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).