4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one

C28H33N7O2 — CID 142594746

About 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one

4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one (PubChem CID 142594746) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one
• PubChem CID: 142594746
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one
• SMILES: CC(C)c1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(C3CCN(C(=O)CN4CCNC(=O)C4)CC3)cc12
• InChI: InChI=1S/C28H33N7O2/c1-17(2)26-21-13-19(3-4-23(21)32-27(26)20-5-8-30-28-22(20)14-31-33-28)18-6-10-35(11-7-18)25(37)16-34-12-9-29-24(36)15-34/h3-5,8,13-14,17-18,32H,6-7,9-12,15-16H2,1-2H3,(H,29,36)(H,30,31,33)
• InChIKey: NKWVPMPAZFXSPS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one?

The IUPAC name of 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one (CID 142594746) is 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one.

What is the SMILES notation for 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one?

The canonical SMILES for 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one is CC(C)c1c(-c2ccnc3[nH]ncc23)[nH]c2ccc(C3CCN(C(=O)CN4CCNC(=O)C4)CC3)cc12.

What is the InChIKey of 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one?

The InChIKey is NKWVPMPAZFXSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-17(2)26-21-13-19(3-4-23(21)32-27(26)20-5-8-30-28-22(20)14-31-33-28)18-6-10-35(11-7-18)25(37)16-34-12-9-29-24(36)15-34/h3-5,8,13-14,17-18,32H,6-7,9-12,15-16H2,1-2H3,(H,29,36)(H,30,31,33).

What are the key properties of 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one?

4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one has a molecular weight of 499.62 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 142594746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).