3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one

C22H28N8O4 — CID 135190103

About 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one

3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one (PubChem CID 135190103) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one
• PubChem CID: 135190103
• Molecular Formula: C22H28N8O4
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.22
• IUPAC Name: 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one
• SMILES: CC1=C(N2CCC3(CC4COCC(C3)N4CCc3ccc(-n4cnnn4)nn3)C2O)COC1=O
• InChI: InChI=1S/C22H28N8O4/c1-14-18(12-34-20(14)31)29-7-5-22(21(29)32)8-16-10-33-11-17(9-22)28(16)6-4-15-2-3-19(25-24-15)30-13-23-26-27-30/h2-3,13,16-17,21,32H,4-12H2,1H3
• InChIKey: SIFQDHZEADCRMO-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one?

The IUPAC name of 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one (CID 135190103) is 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one.

What is the SMILES notation for 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one?

The canonical SMILES for 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one is CC1=C(N2CCC3(CC4COCC(C3)N4CCc3ccc(-n4cnnn4)nn3)C2O)COC1=O.

What is the InChIKey of 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one?

The InChIKey is SIFQDHZEADCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4/c1-14-18(12-34-20(14)31)29-7-5-22(21(29)32)8-16-10-33-11-17(9-22)28(16)6-4-15-2-3-19(25-24-15)30-13-23-26-27-30/h2-3,13,16-17,21,32H,4-12H2,1H3.

What are the key properties of 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one?

3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one has a molecular weight of 468.52 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2'-hydroxy-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]spiro[3-oxa-9-azabicyclo[3.3.1]nonane-7,3'-pyrrolidine]-1'-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 135190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).