3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine

C40H51N11O5 — CID 176963173

About 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine

3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 176963173) has the molecular formula C40H51N11O5 and a molecular weight of 765.92 g/mol. Its IUPAC name is 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 176963173
• Molecular Formula: C40H51N11O5
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.41
• IUPAC Name: 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cc2c(-c3cc(N4CCN(C)CC4)ncn3)n[nH]c2cn1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CCCCC4)CC3)cc21
• InChI: InChI=1S/C24H32N4O4.C16H19N7O/c1-26-21-15-16(27-13-11-18(12-14-27)32-17-5-3-2-4-6-17)7-8-19(21)28(24(26)31)20-9-10-22(29)25-23(20)30;1-22-3-5-23(6-4-22)14-8-12(18-10-19-14)16-11-7-15(24-2)17-9-13(11)20-21-16/h7-8,15,17-18,20H,2-6,9-14H2,1H3,(H,25,29,30);7-10H,3-6H2,1-2H3,(H,20,21)
• InChIKey: BRTFJSRAHUPISP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 168.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine (CID 176963173) is 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine is COc1cc2c(-c3cc(N4CCN(C)CC4)ncn3)n[nH]c2cn1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CCCCC4)CC3)cc21.

What is the InChIKey of 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is BRTFJSRAHUPISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.C16H19N7O/c1-26-21-15-16(27-13-11-18(12-14-27)32-17-5-3-2-4-6-17)7-8-19(21)28(24(26)31)20-9-10-22(29)25-23(20)30;1-22-3-5-23(6-4-22)14-8-12(18-10-19-14)16-11-7-15(24-2)17-9-13(11)20-21-16/h7-8,15,17-18,20H,2-6,9-14H2,1H3,(H,25,29,30);7-10H,3-6H2,1-2H3,(H,20,21).

What are the key properties of 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine?

3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 765.92 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-cyclohexyloxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;5-methoxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 176963173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).