[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C31H30N4O4 — CID 59825052

IUPAC[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ccccn4)c3)cc12
InChIInChI=1S/C31H30N4O4/c1-31(2,3)30(37)39-19-35-29-24(27(34-35)23-12-5-6-14-26(23)38-4)17-22(18-33-29)20-10-9-11-21(16-20)28(36)25-13-7-8-15-32-25/h5-18,28,36H,19H2,1-4H3
InChIKeyANVJSCBZKYTJHV-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.80
Rot. Bonds7

About [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59825052) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID59825052
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ccccn4)c3)cc12
InChIInChI=1S/C31H30N4O4/c1-31(2,3)30(37)39-19-35-29-24(27(34-35)23-12-5-6-14-26(23)38-4)17-22(18-33-29)20-10-9-11-21(16-20)28(36)25-13-7-8-15-32-25/h5-18,28,36H,19H2,1-4H3
InChIKeyANVJSCBZKYTJHV-UHFFFAOYSA-N
XLogP5.80
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 59825052) is [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ccccn4)c3)cc12.
What is the InChIKey of [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ANVJSCBZKYTJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-31(2,3)30(37)39-19-35-29-24(27(34-35)23-12-5-6-14-26(23)38-4)17-22(18-33-29)20-10-9-11-21(16-20)28(36)25-13-7-8-15-32-25/h5-18,28,36H,19H2,1-4H3.
What are the key properties of [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
[5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 522.61 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[hydroxy(pyridin-2-yl)methyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59825052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).