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

C55H63N11O4 — CID 177300874

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

3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177300874) has the molecular formula C55H63N11O4 and a molecular weight of 942.18 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177300874
• Molecular Formula: C55H63N11O4
• Molecular Weight: 942.18 g/mol
• Exact Mass: 941.51
• IUPAC Name: 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H](c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(Cc5ccc6c(c5)n(C5CC5)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C55H63N11O4/c1-35(49-31-45-44(15-20-56-52(45)60(49)2)41-8-11-46-42(30-41)32-57-59-46)63-23-18-39(19-24-63)38-4-6-40(7-5-38)54(69)64-21-16-36(17-22-64)33-61-25-27-62(28-26-61)34-37-3-12-47-50(29-37)65(43-9-10-43)55(70)66(47)48-13-14-51(67)58-53(48)68/h3-8,11-12,15,20,29-32,35-36,39,43,48H,9-10,13-14,16-19,21-28,33-34H2,1-2H3,(H,57,59)(H,58,67,68)/t35-,48?/m0/s1
• InChIKey: BHLOVTPJVFRTOF-MFOOFJEWSA-N
• XLogP: 7.16
• TPSA: 149.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.18
LogP ≤ 5	7.16
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-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177300874) is 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(Cc5ccc6c(c5)n(C5CC5)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2)CC1.

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

The InChIKey is BHLOVTPJVFRTOF-MFOOFJEWSA-N. The full InChI is InChI=1S/C55H63N11O4/c1-35(49-31-45-44(15-20-56-52(45)60(49)2)41-8-11-46-42(30-41)32-57-59-46)63-23-18-39(19-24-63)38-4-6-40(7-5-38)54(69)64-21-16-36(17-22-64)33-61-25-27-62(28-26-61)34-37-3-12-47-50(29-37)65(43-9-10-43)55(70)66(47)48-13-14-51(67)58-53(48)68/h3-8,11-12,15,20,29-32,35-36,39,43,48H,9-10,13-14,16-19,21-28,33-34H2,1-2H3,(H,57,59)(H,58,67,68)/t35-,48?/m0/s1.

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

3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 942.18 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyclopropyl-5-[[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).