4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C22H26N4O4 — CID 134712455

IUPAC4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CC[C@H](O)[C@](CO)(Cc4ccccc4)C3)c12
InChIInChI=1S/C22H26N4O4/c1-14-18-19(16(21(29)30)11-23-20(18)25(2)24-14)26-9-8-17(28)22(12-26,13-27)10-15-6-4-3-5-7-15/h3-7,11,17,27-28H,8-10,12-13H2,1-2H3,(H,29,30)/t17-,22+/m0/s1
InChIKeyDGYGIBRBGTULFF-HTAPYJJXSA-N
MW410.47 g/mol
LogP1.77
Rot. Bonds5

About 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 134712455) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID134712455
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(N3CC[C@H](O)[C@](CO)(Cc4ccccc4)C3)c12
InChIInChI=1S/C22H26N4O4/c1-14-18-19(16(21(29)30)11-23-20(18)25(2)24-14)26-9-8-17(28)22(12-26,13-27)10-15-6-4-3-5-7-15/h3-7,11,17,27-28H,8-10,12-13H2,1-2H3,(H,29,30)/t17-,22+/m0/s1
InChIKeyDGYGIBRBGTULFF-HTAPYJJXSA-N
XLogP1.77
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 134712455) is 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(N3CC[C@H](O)[C@](CO)(Cc4ccccc4)C3)c12.
What is the InChIKey of 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is DGYGIBRBGTULFF-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14-18-19(16(21(29)30)11-23-20(18)25(2)24-14)26-9-8-17(28)22(12-26,13-27)10-15-6-4-3-5-7-15/h3-7,11,17,27-28H,8-10,12-13H2,1-2H3,(H,29,30)/t17-,22+/m0/s1.
What are the key properties of 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 134712455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).