3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C25H35N5O3S — CID 3824347

IUPAC3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(SC(C)C)c12
InChIInChI=1S/C25H35N5O3S/c1-16(2)34-21-19(14-26-22-20(21)17(3)27-28(22)4)23(31)29-12-8-18(9-13-29)30-15-25(33-24(30)32)10-6-5-7-11-25/h14,16,18H,5-13,15H2,1-4H3
InChIKeyWAMGBMAQFIIHGY-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.54
Rot. Bonds4

About 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 3824347) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID3824347
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(SC(C)C)c12
InChIInChI=1S/C25H35N5O3S/c1-16(2)34-21-19(14-26-22-20(21)17(3)27-28(22)4)23(31)29-12-8-18(9-13-29)30-15-25(33-24(30)32)10-6-5-7-11-25/h14,16,18H,5-13,15H2,1-4H3
InChIKeyWAMGBMAQFIIHGY-UHFFFAOYSA-N
XLogP4.54
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 3824347) is 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1nn(C)c2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(SC(C)C)c12.
What is the InChIKey of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is WAMGBMAQFIIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-16(2)34-21-19(14-26-22-20(21)17(3)27-28(22)4)23(31)29-12-8-18(9-13-29)30-15-25(33-24(30)32)10-6-5-7-11-25/h14,16,18H,5-13,15H2,1-4H3.
What are the key properties of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 485.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 3824347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).