3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H35N5O3 — CID 126742975

About 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742975) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126742975
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc(N2CCC(CN3CCC4(COC4)C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C29H35N5O3/c35-28(36)23-15-24(33-12-9-20(10-13-33)16-32-14-11-29(17-32)18-37-19-29)25-26(21-5-4-6-21)31-34(27(25)30-23)22-7-2-1-3-8-22/h1-3,7-8,15,20-21H,4-6,9-14,16-19H2,(H,35,36)
• InChIKey: VSTQGTNUJXFPCE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742975) is 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(CN3CCC4(COC4)C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is VSTQGTNUJXFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c35-28(36)23-15-24(33-12-9-20(10-13-33)16-32-14-11-29(17-32)18-37-19-29)25-26(21-5-4-6-21)31-34(27(25)30-23)22-7-2-1-3-8-22/h1-3,7-8,15,20-21H,4-6,9-14,16-19H2,(H,35,36).

What are the key properties of 3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 4.32, 6 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-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).