tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate

C32H43N7O3 — CID 158773276

About tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 158773276) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 158773276
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CCn1cc(-c2ccc3[nH]c(Cc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)nc3c2OCC(C)C)cn1
• InChI: InChI=1S/C32H43N7O3/c1-7-39-20-24(18-34-39)26-8-9-27-29(30(26)41-21-22(2)3)36-28(35-27)17-25-16-23(10-11-33-25)19-37-12-14-38(15-13-37)31(40)42-32(4,5)6/h8-11,16,18,20,22H,7,12-15,17,19,21H2,1-6H3,(H,35,36)
• InChIKey: IQDLJHQZXLSGEF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 158773276) is tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate is CCn1cc(-c2ccc3[nH]c(Cc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)nc3c2OCC(C)C)cn1.

What is the InChIKey of tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is IQDLJHQZXLSGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-7-39-20-24(18-34-39)26-8-9-27-29(30(26)41-21-22(2)3)36-28(35-27)17-25-16-23(10-11-33-25)19-37-12-14-38(15-13-37)31(40)42-32(4,5)6/h8-11,16,18,20,22H,7,12-15,17,19,21H2,1-6H3,(H,35,36).

What are the key properties of tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 573.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[5-(1-ethylpyrazol-4-yl)-4-(2-methylpropoxy)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158773276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).