3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H54N10O5 — CID 176963130

About 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176963130) has the molecular formula C44H54N10O5 and a molecular weight of 802.98 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176963130
• Molecular Formula: C44H54N10O5
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.43
• IUPAC Name: 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CCC(CN5CCN(c6cc(-c7n[nH]c8ccc(OC9(C)CC9)cc78)ncn6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C44H54N10O5/c1-44(15-16-44)59-32-8-9-34-33(24-32)41(49-48-34)35-25-39(46-27-45-35)53-21-19-51(20-22-53)26-28-3-6-30(7-4-28)58-31-13-17-52(18-14-31)29-5-10-36-38(23-29)50(2)43(57)54(36)37-11-12-40(55)47-42(37)56/h5,8-10,23-25,27-28,30-31,37H,3-4,6-7,11-22,26H2,1-2H3,(H,48,49)(H,47,55,56)
• InChIKey: YWCBQIVCSTXTHP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 155.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176963130) is 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CCC(CN5CCN(c6cc(-c7n[nH]c8ccc(OC9(C)CC9)cc78)ncn6)CC5)CC4)CC3)cc21.

What is the InChIKey of 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YWCBQIVCSTXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N10O5/c1-44(15-16-44)59-32-8-9-34-33(24-32)41(49-48-34)35-25-39(46-27-45-35)53-21-19-51(20-22-53)26-28-3-6-30(7-4-28)58-31-13-17-52(18-14-31)29-5-10-36-38(23-29)50(2)43(57)54(36)37-11-12-40(55)47-42(37)56/h5,8-10,23-25,27-28,30-31,37H,3-4,6-7,11-22,26H2,1-2H3,(H,48,49)(H,47,55,56).

What are the key properties of 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 802.98 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176963130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).