N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide

C34H32N8O3 — CID 117087599

About N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117087599) has the molecular formula C34H32N8O3 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide
• PubChem CID: 117087599
• Molecular Formula: C34H32N8O3
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.26
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide
• SMILES: O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C34H32N8O3/c43-34(35-19-31-36-26-6-2-3-7-27(26)37-31)18-24-21-42(28-8-4-1-5-25(24)28)33-12-11-32(38-39-33)41-15-13-40(14-16-41)20-23-9-10-29-30(17-23)45-22-44-29/h1-12,17,21H,13-16,18-20,22H2,(H,35,43)(H,36,37)
• InChIKey: CRODKGIJTFBGTB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide (CID 117087599) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide is O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCc1nc2ccccc2[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide?

The InChIKey is CRODKGIJTFBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O3/c43-34(35-19-31-36-26-6-2-3-7-27(26)37-31)18-24-21-42(28-8-4-1-5-25(24)28)33-12-11-32(38-39-33)41-15-13-40(14-16-41)20-23-9-10-29-30(17-23)45-22-44-29/h1-12,17,21H,13-16,18-20,22H2,(H,35,43)(H,36,37).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide?

N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 600.68 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117087599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).