5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C28H30N6O4 — CID 130466190

About 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 130466190) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 130466190
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc4nnc(-c5ccco5)n4n2)C3)ccc2c1COC2=O
• InChI: InChI=1S/C28H30N6O4/c1-18-19(4-5-20-21(18)16-38-27(20)36)22(35)15-32-11-8-28(9-12-32)10-13-33(17-28)25-7-6-24-29-30-26(34(24)31-25)23-3-2-14-37-23/h2-7,14,22,35H,8-13,15-17H2,1H3/t22-/m0/s1
• InChIKey: HVHYLCIZVIEOFE-QFIPXVFZSA-N
• XLogP: 3.39
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 130466190) is 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc4nnc(-c5ccco5)n4n2)C3)ccc2c1COC2=O.

What is the InChIKey of 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is HVHYLCIZVIEOFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18-19(4-5-20-21(18)16-38-27(20)36)22(35)15-32-11-8-28(9-12-32)10-13-33(17-28)25-7-6-24-29-30-26(34(24)31-25)23-3-2-14-37-23/h2-7,14,22,35H,8-13,15-17H2,1H3/t22-/m0/s1.

What are the key properties of 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 514.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 130466190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).