3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid

C25H29N5O4 — CID 138403990

IUPAC3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(C(=O)O)c3)nc3c2cnn3C(C)C)C(=O)N1
InChIInChI=1S/C25H29N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-6-5-7-17(9-16)25(33)34)23(31)26-11-19-14(3)8-15(4)28-24(19)32/h5-7,9-10,12-15,19H,8,11H2,1-4H3,(H,26,31)(H,28,32)(H,33,34)
InChIKeyOQUFKIHRNLURDD-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.27
Rot. Bonds6

About 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid

3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid (PubChem CID 138403990) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
PubChem CID138403990
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(C(=O)O)c3)nc3c2cnn3C(C)C)C(=O)N1
InChIInChI=1S/C25H29N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-6-5-7-17(9-16)25(33)34)23(31)26-11-19-14(3)8-15(4)28-24(19)32/h5-7,9-10,12-15,19H,8,11H2,1-4H3,(H,26,31)(H,28,32)(H,33,34)
InChIKeyOQUFKIHRNLURDD-UHFFFAOYSA-N
XLogP3.27
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid (CID 138403990) is 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid is CC1CC(C)C(CNC(=O)c2cc(-c3cccc(C(=O)O)c3)nc3c2cnn3C(C)C)C(=O)N1.
What is the InChIKey of 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The InChIKey is OQUFKIHRNLURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-6-5-7-17(9-16)25(33)34)23(31)26-11-19-14(3)8-15(4)28-24(19)32/h5-7,9-10,12-15,19H,8,11H2,1-4H3,(H,26,31)(H,28,32)(H,33,34).
What are the key properties of 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid has a molecular weight of 463.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 138403990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).