1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea

C33H38N8O3 — CID 135820095

About 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea

1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea (PubChem CID 135820095) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
• PubChem CID: 135820095
• Molecular Formula: C33H38N8O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)c(OC)c1
• InChI: InChI=1S/C33H38N8O3/c1-43-24-8-11-28(30(20-24)44-2)37-33(42)34-21-6-9-26-25(18-21)31(39-38-26)32-35-27-10-7-23(19-29(27)36-32)41-16-12-22(13-17-41)40-14-4-3-5-15-40/h6-11,18-20,22H,3-5,12-17H2,1-2H3,(H,35,36)(H,38,39)(H2,34,37,42)
• InChIKey: XDRKNHIJAHBYTC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 123.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea (CID 135820095) is 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea is COc1ccc(NC(=O)Nc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?

The InChIKey is XDRKNHIJAHBYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-43-24-8-11-28(30(20-24)44-2)37-33(42)34-21-6-9-26-25(18-21)31(39-38-26)32-35-27-10-7-23(19-29(27)36-32)41-16-12-22(13-17-41)40-14-4-3-5-15-40/h6-11,18-20,22H,3-5,12-17H2,1-2H3,(H,35,36)(H,38,39)(H2,34,37,42).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea?

1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea has a molecular weight of 594.72 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea is sourced from PubChem (CID 135820095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).