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

C25H34N6O7S2 — CID 138680579

IUPAC3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5n[nH]c(C)c5c4)CC3)C2)c1
InChIInChI=1S/C25H34N6O7S2/c1-17-23-11-22(14-28-24(23)30-29-17)40(35,36)31-8-6-25(7-9-31)12-18(15-38-25)27-13-19(32)16-37-20-4-3-5-21(10-20)39(33,34)26-2/h3-5,10-11,14,18-19,26-27,32H,6-9,12-13,15-16H2,1-2H3,(H,28,29,30)/t18-,19?/m1/s1
InChIKeyUDWMSCVYFNOORH-MRTLOADZSA-N
MW594.72 g/mol
LogP0.52
Rot. Bonds10

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

3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680579) has the molecular formula C25H34N6O7S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
PubChem CID138680579
Molecular FormulaC25H34N6O7S2
Molecular Weight594.72 g/mol
Exact Mass594.19
IUPAC Name3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5n[nH]c(C)c5c4)CC3)C2)c1
InChIInChI=1S/C25H34N6O7S2/c1-17-23-11-22(14-28-24(23)30-29-17)40(35,36)31-8-6-25(7-9-31)12-18(15-38-25)27-13-19(32)16-37-20-4-3-5-21(10-20)39(33,34)26-2/h3-5,10-11,14,18-19,26-27,32H,6-9,12-13,15-16H2,1-2H3,(H,28,29,30)/t18-,19?/m1/s1
InChIKeyUDWMSCVYFNOORH-MRTLOADZSA-N
XLogP0.52
TPSA175.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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
3-[(2S)-3-[[(3R)-8-[(3-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680787
3-[2-hydroxy-3-[[8-(1H-pyrazolo[3,4-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 155355443
3-[2-hydroxy-3-[[8-[(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680685
3-[(2S)-2-hydroxy-3-[[(3R)-8-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681555
3-[2-hydroxy-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681376
3-[3-[[8-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681175
3-[2-hydroxy-3-[[8-(1H-indazol-6-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138682127
3-[3-[[8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680589
3-[3-[[(3R)-8-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138680588
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[(2S)-2-hydroxy-3-[[8-(3-methylimidazo[4,5-b]pyridin-6-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175065239

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680579) is 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5n[nH]c(C)c5c4)CC3)C2)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is UDWMSCVYFNOORH-MRTLOADZSA-N. The full InChI is InChI=1S/C25H34N6O7S2/c1-17-23-11-22(14-28-24(23)30-29-17)40(35,36)31-8-6-25(7-9-31)12-18(15-38-25)27-13-19(32)16-37-20-4-3-5-21(10-20)39(33,34)26-2/h3-5,10-11,14,18-19,26-27,32H,6-9,12-13,15-16H2,1-2H3,(H,28,29,30)/t18-,19?/m1/s1.
What are the key properties of 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 594.72 g/mol, XLogP of 0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[(3R)-8-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).