3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C55H64N10O5 — CID 177300980

About 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177300980) has the molecular formula C55H64N10O5 and a molecular weight of 945.18 g/mol. Its IUPAC name is 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177300980
• Molecular Formula: C55H64N10O5
• Molecular Weight: 945.18 g/mol
• Exact Mass: 944.51
• IUPAC Name: 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COCCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCN(C(=O)c5ccc(C6CCN(Cc7cc8c(-c9ccc%10[nH]ncc%10c9)ccnc8n7C)CC6)cc5)CC4)CC3)c21
• InChI: InChI=1S/C55H64N10O5/c1-60-44(32-46-45(14-21-56-52(46)60)41-10-11-47-43(31-41)33-57-59-47)35-62-24-19-39(20-25-62)38-6-8-40(9-7-38)54(68)63-26-17-37(18-27-63)30-36-15-22-61(23-16-36)34-42-4-3-5-48-51(42)64(28-29-70-2)55(69)65(48)49-12-13-50(66)58-53(49)67/h3-11,14,21,31-33,36-37,39,49H,12-13,15-20,22-30,34-35H2,1-2H3,(H,57,59)(H,58,66,67)
• InChIKey: INVZJSQRUPUDHE-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 155.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.18
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177300980) is 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COCCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCN(C(=O)c5ccc(C6CCN(Cc7cc8c(-c9ccc%10[nH]ncc%10c9)ccnc8n7C)CC6)cc5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is INVZJSQRUPUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N10O5/c1-60-44(32-46-45(14-21-56-52(46)60)41-10-11-47-43(31-41)33-57-59-47)35-62-24-19-39(20-25-62)38-6-8-40(9-7-38)54(68)63-26-17-37(18-27-63)30-36-15-22-61(23-16-36)34-42-4-3-5-48-51(42)64(28-29-70-2)55(69)65(48)49-12-13-50(66)58-53(49)67/h3-11,14,21,31-33,36-37,39,49H,12-13,15-20,22-30,34-35H2,1-2H3,(H,57,59)(H,58,66,67).

What are the key properties of 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 945.18 g/mol, XLogP of 7.39, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).