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

C33H32N6O3 — CID 117085125

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

2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide (PubChem CID 117085125) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide
• PubChem CID: 117085125
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide
• SMILES: O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCc1ccccc1
• InChI: InChI=1S/C33H32N6O3/c40-33(34-20-24-6-2-1-3-7-24)19-26-22-39(28-9-5-4-8-27(26)28)32-13-12-31(35-36-32)38-16-14-37(15-17-38)21-25-10-11-29-30(18-25)42-23-41-29/h1-13,18,22H,14-17,19-21,23H2,(H,34,40)
• InChIKey: KXUUNFSUUGXCIV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide (CID 117085125) is 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide.

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

The canonical SMILES for 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide is O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCc1ccccc1.

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

The InChIKey is KXUUNFSUUGXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c40-33(34-20-24-6-2-1-3-7-24)19-26-22-39(28-9-5-4-8-27(26)28)32-13-12-31(35-36-32)38-16-14-37(15-17-38)21-25-10-11-29-30(18-25)42-23-41-29/h1-13,18,22H,14-17,19-21,23H2,(H,34,40).

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

2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide has a molecular weight of 560.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide is sourced from PubChem (CID 117085125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).