3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione

C46H61N11O4 — CID 176963251

About 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176963251) has the molecular formula C46H61N11O4 and a molecular weight of 832.07 g/mol. Its IUPAC name is 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176963251
• Molecular Formula: C46H61N11O4
• Molecular Weight: 832.07 g/mol
• Exact Mass: 831.49
• IUPAC Name: 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1c2c(N3CCC(CN4CCN(CC5CCN(c6cc(-c7n[nH]c8ccc(OC9(C)CC9)cc78)ncn6)CC5)C(C)(C)C4)CC3)cccc2N(C2CCC(=O)NC2=O)C1O
• InChI: InChI=1S/C46H61N11O4/c1-45(2)28-53(26-30-12-18-54(19-13-30)36-6-5-7-37-42(36)52(4)44(60)57(37)38-10-11-40(58)49-43(38)59)22-23-56(45)27-31-14-20-55(21-15-31)39-25-35(47-29-48-39)41-33-24-32(61-46(3)16-17-46)8-9-34(33)50-51-41/h5-9,24-25,29-31,38,44,60H,10-23,26-28H2,1-4H3,(H,50,51)(H,49,58,59)
• InChIKey: SORYSXMHVQZULC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 149.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.07
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
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-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione (CID 176963251) is 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione is CN1c2c(N3CCC(CN4CCN(CC5CCN(c6cc(-c7n[nH]c8ccc(OC9(C)CC9)cc78)ncn6)CC5)C(C)(C)C4)CC3)cccc2N(C2CCC(=O)NC2=O)C1O.

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

The InChIKey is SORYSXMHVQZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N11O4/c1-45(2)28-53(26-30-12-18-54(19-13-30)36-6-5-7-37-42(36)52(4)44(60)57(37)38-10-11-40(58)49-43(38)59)22-23-56(45)27-31-14-20-55(21-15-31)39-25-35(47-29-48-39)41-33-24-32(61-46(3)16-17-46)8-9-34(33)50-51-41/h5-9,24-25,29-31,38,44,60H,10-23,26-28H2,1-4H3,(H,50,51)(H,49,58,59).

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

3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 832.07 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[3,3-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-3-methyl-2H-benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176963251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).