1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide

C22H20N4O6 — CID 90512954

About 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide (PubChem CID 90512954) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide
• PubChem CID: 90512954
• Molecular Formula: C22H20N4O6
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide
• SMILES: O=C(NCCn1nc(-c2ccco2)ccc1=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C22H20N4O6/c27-20-6-4-16(17-2-1-9-30-17)24-26(20)8-7-23-21(28)15-11-25(12-15)22(29)14-3-5-18-19(10-14)32-13-31-18/h1-6,9-10,15H,7-8,11-13H2,(H,23,28)
• InChIKey: RHQHVXWXYDACEW-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 115.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide (CID 90512954) is 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide is O=C(NCCn1nc(-c2ccco2)ccc1=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1.

What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide?

The InChIKey is RHQHVXWXYDACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-20-6-4-16(17-2-1-9-30-17)24-26(20)8-7-23-21(28)15-11-25(12-15)22(29)14-3-5-18-19(10-14)32-13-31-18/h1-6,9-10,15H,7-8,11-13H2,(H,23,28).

What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide?

1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 90512954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).