6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

C24H29N3O4 — CID 110235038

About 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (PubChem CID 110235038) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
• PubChem CID: 110235038
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
• SMILES: O=c1ccc(C2CC2)nn1CC1(O)CC2CCC(C1)N2Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N3O4/c28-23-8-6-20(17-2-3-17)25-27(23)15-24(29)12-18-4-5-19(13-24)26(18)14-16-1-7-21-22(11-16)31-10-9-30-21/h1,6-8,11,17-19,29H,2-5,9-10,12-15H2
• InChIKey: FPDBNVBGLJFXDQ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?

The IUPAC name of 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (CID 110235038) is 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

What is the SMILES notation for 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?

The canonical SMILES for 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is O=c1ccc(C2CC2)nn1CC1(O)CC2CCC(C1)N2Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?

The InChIKey is FPDBNVBGLJFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-23-8-6-20(17-2-3-17)25-27(23)15-24(29)12-18-4-5-19(13-24)26(18)14-16-1-7-21-22(11-16)31-10-9-30-21/h1,6-8,11,17-19,29H,2-5,9-10,12-15H2.

What are the key properties of 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?

6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one has a molecular weight of 423.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 110235038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).