3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C24H32N6O7S2 — CID 138681762

About 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681762) has the molecular formula C24H32N6O7S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 138681762
• Molecular Formula: C24H32N6O7S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.18
• IUPAC Name: 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: Cc1[nH]nc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)cc12
• InChI: InChI=1S/C24H32N6O7S2/c1-16-22-10-21(13-27-23(22)29-28-16)39(34,35)30-7-5-24(6-8-30)11-17(14-37-24)26-12-18(31)15-36-19-3-2-4-20(9-19)38(25,32)33/h2-4,9-10,13,17-18,26,31H,5-8,11-12,14-15H2,1H3,(H2,25,32,33)(H,27,28,29)
• InChIKey: QPPQIHYVVUTCFO-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 189.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681762) is 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is Cc1[nH]nc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)cc12.

What is the InChIKey of 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is QPPQIHYVVUTCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O7S2/c1-16-22-10-21(13-27-23(22)29-28-16)39(34,35)30-7-5-24(6-8-30)11-17(14-37-24)26-12-18(31)15-36-19-3-2-4-20(9-19)38(25,32)33/h2-4,9-10,13,17-18,26,31H,5-8,11-12,14-15H2,1H3,(H2,25,32,33)(H,27,28,29).

What are the key properties of 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 580.69 g/mol, XLogP of 0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).