3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H50N10O6 — CID 176834531

About 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176834531) has the molecular formula C42H50N10O6 and a molecular weight of 790.93 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176834531
• Molecular Formula: C42H50N10O6
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.39
• IUPAC Name: 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OCC4CC(OC5CCN(c6cc(-c7n[nH]c8cnc(OC9(C)CC9)cc78)ncn6)CC5)C4)CC3)cc21
• InChI: InChI=1S/C42H50N10O6/c1-42(11-12-42)58-38-20-30-32(22-43-38)47-48-39(30)31-21-36(45-24-44-31)51-15-9-28(10-16-51)57-29-17-25(18-29)23-56-27-7-13-50(14-8-27)26-3-4-33-35(19-26)49(2)41(55)52(33)34-5-6-37(53)46-40(34)54/h3-4,19-22,24-25,27-29,34H,5-18,23H2,1-2H3,(H,47,48)(H,46,53,54)
• InChIKey: CTWDYVONVQIOFC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 174.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	4.43
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-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176834531) is 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OCC4CC(OC5CCN(c6cc(-c7n[nH]c8cnc(OC9(C)CC9)cc78)ncn6)CC5)C4)CC3)cc21.

What is the InChIKey of 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is CTWDYVONVQIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N10O6/c1-42(11-12-42)58-38-20-30-32(22-43-38)47-48-39(30)31-21-36(45-24-44-31)51-15-9-28(10-16-51)57-29-17-25(18-29)23-56-27-7-13-50(14-8-27)26-3-4-33-35(19-26)49(2)41(55)52(33)34-5-6-37(53)46-40(34)54/h3-4,19-22,24-25,27-29,34H,5-18,23H2,1-2H3,(H,47,48)(H,46,53,54).

What are the key properties of 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 790.93 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[[3-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176834531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).