4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

C29H39N7O4 — CID 123656935

About 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (PubChem CID 123656935) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• PubChem CID: 123656935
• Molecular Formula: C29H39N7O4
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.31
• IUPAC Name: 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• SMILES: CCn1ncc2c(NC3CCC(=O)CC3)c(C3=CC(C(=O)N4CCCCC4)(C(=O)N4CCCCC4)ON3)cnc21
• InChI: InChI=1S/C29H39N7O4/c1-2-36-26-23(19-31-36)25(32-20-9-11-21(37)12-10-20)22(18-30-26)24-17-29(40-33-24,27(38)34-13-5-3-6-14-34)28(39)35-15-7-4-8-16-35/h17-20,33H,2-16H2,1H3,(H,30,32)
• InChIKey: OZISGBWHMXXFJX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The IUPAC name of 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (CID 123656935) is 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

What is the SMILES notation for 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The canonical SMILES for 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is CCn1ncc2c(NC3CCC(=O)CC3)c(C3=CC(C(=O)N4CCCCC4)(C(=O)N4CCCCC4)ON3)cnc21.

What is the InChIKey of 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The InChIKey is OZISGBWHMXXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-2-36-26-23(19-31-36)25(32-20-9-11-21(37)12-10-20)22(18-30-26)24-17-29(40-33-24,27(38)34-13-5-3-6-14-34)28(39)35-15-7-4-8-16-35/h17-20,33H,2-16H2,1H3,(H,30,32).

What are the key properties of 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one has a molecular weight of 549.68 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 123656935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).