2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide

C27H28N4O4 — CID 59825081

IUPAC2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)C4CCOCC4)c3)cc12
InChIInChI=1S/C27H28N4O4/c1-31(20-10-12-35-13-11-20)27(33)25(32)18-7-5-6-17(14-18)19-15-22-24(29-30-26(22)28-16-19)21-8-3-4-9-23(21)34-2/h3-9,14-16,20,25,32H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyPYZWGEPNHGQFPV-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.97
Rot. Bonds6

About 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide

2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide (PubChem CID 59825081) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide
PubChem CID59825081
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)C4CCOCC4)c3)cc12
InChIInChI=1S/C27H28N4O4/c1-31(20-10-12-35-13-11-20)27(33)25(32)18-7-5-6-17(14-18)19-15-22-24(29-30-26(22)28-16-19)21-8-3-4-9-23(21)34-2/h3-9,14-16,20,25,32H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyPYZWGEPNHGQFPV-UHFFFAOYSA-N
XLogP3.97
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide (CID 59825081) is 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)C4CCOCC4)c3)cc12.
What is the InChIKey of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide?
The InChIKey is PYZWGEPNHGQFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-31(20-10-12-35-13-11-20)27(33)25(32)18-7-5-6-17(14-18)19-15-22-24(29-30-26(22)28-16-19)21-8-3-4-9-23(21)34-2/h3-9,14-16,20,25,32H,10-13H2,1-2H3,(H,28,29,30).
What are the key properties of 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide?
2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 59825081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).