3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid

C24H24N4O6S — CID 59445826

IUPAC3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid
SMILESCOc1cnc2c(c1)c(CCC(=O)O)nn2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1
InChIInChI=1S/C24H24N4O6S/c1-33-19-12-21-22(10-11-23(29)30)27-28(24(21)26-14-19)35(31,32)20-8-6-18(7-9-20)34-15-17-4-2-16(13-25)3-5-17/h2-9,12,14H,10-11,13,15,25H2,1H3,(H,29,30)
InChIKeyXAGBUZOLGXYVJH-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.73
Rot. Bonds10

About 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid

3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid (PubChem CID 59445826) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid
PubChem CID59445826
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid
SMILESCOc1cnc2c(c1)c(CCC(=O)O)nn2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1
InChIInChI=1S/C24H24N4O6S/c1-33-19-12-21-22(10-11-23(29)30)27-28(24(21)26-14-19)35(31,32)20-8-6-18(7-9-20)34-15-17-4-2-16(13-25)3-5-17/h2-9,12,14H,10-11,13,15,25H2,1H3,(H,29,30)
InChIKeyXAGBUZOLGXYVJH-UHFFFAOYSA-N
XLogP2.73
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 17899623
CID 17899623
CID 17899667
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CID 17899670
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CID 18450024
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CID 58843081
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CID 58843120

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid (CID 59445826) is 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid is COc1cnc2c(c1)c(CCC(=O)O)nn2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1.
What is the InChIKey of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid?
The InChIKey is XAGBUZOLGXYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-33-19-12-21-22(10-11-23(29)30)27-28(24(21)26-14-19)35(31,32)20-8-6-18(7-9-20)34-15-17-4-2-16(13-25)3-5-17/h2-9,12,14H,10-11,13,15,25H2,1H3,(H,29,30).
What are the key properties of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid?
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid has a molecular weight of 496.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxypyrazolo[3,4-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 59445826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).