3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H33N5O4 — CID 126742342

IUPAC3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(OCC(=O)N3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H33N5O4/c34-24(32-13-4-5-14-32)18-37-21-11-15-31(16-12-21)23-17-22(28(35)36)29-27-25(23)26(19-7-6-8-19)30-33(27)20-9-2-1-3-10-20/h1-3,9-10,17,19,21H,4-8,11-16,18H2,(H,35,36)
InChIKeyKLIGNLCNZWIXMQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.99
Rot. Bonds7

About 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742342) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742342
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(OCC(=O)N3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H33N5O4/c34-24(32-13-4-5-14-32)18-37-21-11-15-31(16-12-21)23-17-22(28(35)36)29-27-25(23)26(19-7-6-8-19)30-33(27)20-9-2-1-3-10-20/h1-3,9-10,17,19,21H,4-8,11-16,18H2,(H,35,36)
InChIKeyKLIGNLCNZWIXMQ-UHFFFAOYSA-N
XLogP3.99
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742342) is 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(OCC(=O)N3CCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is KLIGNLCNZWIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c34-24(32-13-4-5-14-32)18-37-21-11-15-31(16-12-21)23-17-22(28(35)36)29-27-25(23)26(19-7-6-8-19)30-33(27)20-9-2-1-3-10-20/h1-3,9-10,17,19,21H,4-8,11-16,18H2,(H,35,36).
What are the key properties of 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).