tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

C26H39N5O5S — CID 25106578

About tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 25106578) has the molecular formula C26H39N5O5S and a molecular weight of 533.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
• PubChem CID: 25106578
• Molecular Formula: C26H39N5O5S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.27
• IUPAC Name: tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
• SMILES: CCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(CCC(C(=O)OC(C)(C)C)CC4)C3)cnc21
• InChI: InChI=1S/C26H39N5O5S/c1-5-31-23-20(16-28-31)22(29-18-8-12-37(33,34)13-9-18)19(15-27-23)21-14-26(36-30-21)10-6-17(7-11-26)24(32)35-25(2,3)4/h15-18,33-34H,5-14H2,1-4H3,(H,27,29)
• InChIKey: QCYIPEFYFIBLKY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 131.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (CID 25106578) is tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is CCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(CCC(C(=O)OC(C)(C)C)CC4)C3)cnc21.

What is the InChIKey of tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?

The InChIKey is QCYIPEFYFIBLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5S/c1-5-31-23-20(16-28-31)22(29-18-8-12-37(33,34)13-9-18)19(15-27-23)21-14-26(36-30-21)10-6-17(7-11-26)24(32)35-25(2,3)4/h15-18,33-34H,5-14H2,1-4H3,(H,27,29).

What are the key properties of tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?

tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 533.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 25106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).