3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C26H24N6O4 — CID 121059971

About 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 121059971) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
• PubChem CID: 121059971
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
• SMILES: O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
• InChI: InChI=1S/C26H24N6O4/c33-25(9-10-32-16-27-21-4-2-1-3-19(21)26(32)34)31-13-11-30(12-14-31)24-8-6-20(28-29-24)18-5-7-22-23(15-18)36-17-35-22/h1-8,15-16H,9-14,17H2
• InChIKey: ZGFNYHUKVCETQM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The IUPAC name of 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 121059971) is 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

What is the SMILES notation for 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The canonical SMILES for 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.

What is the InChIKey of 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The InChIKey is ZGFNYHUKVCETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c33-25(9-10-32-16-27-21-4-2-1-3-19(21)26(32)34)31-13-11-30(12-14-31)24-8-6-20(28-29-24)18-5-7-22-23(15-18)36-17-35-22/h1-8,15-16H,9-14,17H2.

What are the key properties of 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 484.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 121059971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).