3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C51H60ClN9O4 — CID 172511379

About 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 172511379) has the molecular formula C51H60ClN9O4 and a molecular weight of 898.55 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 172511379
• Molecular Formula: C51H60ClN9O4
• Molecular Weight: 898.55 g/mol
• Exact Mass: 897.45
• IUPAC Name: 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(C5CCN(CC6CCN(Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)n3)cc2)c1
• InChI: InChI=1S/C51H60ClN9O4/c1-51(2,39-28-40(52)30-42(29-39)53-3)38-8-10-43(11-9-38)65-33-41-14-21-54-49(55-41)60-26-19-36(20-27-60)35-17-24-58(25-18-35)31-34-15-22-59(23-16-34)32-37-6-5-7-44-47(37)57(4)50(64)61(44)45-12-13-46(62)56-48(45)63/h5-11,14,21,28-30,34-36,45H,12-13,15-20,22-27,31-33H2,1-2,4H3,(H,56,62,63)
• InChIKey: ZQHWBJMJERTIOW-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.55
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 172511379) is 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(C5CCN(CC6CCN(Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)n3)cc2)c1.

What is the InChIKey of 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ZQHWBJMJERTIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60ClN9O4/c1-51(2,39-28-40(52)30-42(29-39)53-3)38-8-10-43(11-9-38)65-33-41-14-21-54-49(55-41)60-26-19-36(20-27-60)35-17-24-58(25-18-35)31-34-15-22-59(23-16-34)32-37-6-5-7-44-47(37)57(4)50(64)61(44)45-12-13-46(62)56-48(45)63/h5-11,14,21,28-30,34-36,45H,12-13,15-20,22-27,31-33H2,1-2,4H3,(H,56,62,63).

What are the key properties of 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 898.55 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 172511379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).