3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H56N12O5 — CID 164592587

About 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164592587) has the molecular formula C51H56N12O5 and a molecular weight of 917.09 g/mol. Its IUPAC name is 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164592587
• Molecular Formula: C51H56N12O5
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.45
• IUPAC Name: 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1c(CNc2cccc(C(=O)CC3NC34CC4(C)c3cccc(C(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C51H56N12O5/c1-50(30-51(50)43(56-51)26-42(64)33-5-4-8-37(24-33)53-27-44-57-58-46(59(44)2)40-13-16-52-31-54-40)36-7-3-6-34(23-36)48(67)62-17-14-32(15-18-62)28-60-19-21-61(22-20-60)38-9-10-39-35(25-38)29-63(49(39)68)41-11-12-45(65)55-47(41)66/h3-10,13,16,23-25,31-32,41,43,53,56H,11-12,14-15,17-22,26-30H2,1-2H3,(H,55,65,66)
• InChIKey: NVVBYMHJFLBWSV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 200.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164592587) is 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c(CNc2cccc(C(=O)CC3NC34CC4(C)c3cccc(C(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)c2)nnc1-c1ccncn1.

What is the InChIKey of 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NVVBYMHJFLBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N12O5/c1-50(30-51(50)43(56-51)26-42(64)33-5-4-8-37(24-33)53-27-44-57-58-46(59(44)2)40-13-16-52-31-54-40)36-7-3-6-34(23-36)48(67)62-17-14-32(15-18-62)28-60-19-21-61(22-20-60)38-9-10-39-35(25-38)29-63(49(39)68)41-11-12-45(65)55-47(41)66/h3-10,13,16,23-25,31-32,41,43,53,56H,11-12,14-15,17-22,26-30H2,1-2H3,(H,55,65,66).

What are the key properties of 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 917.09 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[3-[5-methyl-2-[2-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-2-oxoethyl]-1-azaspiro[2.2]pentan-5-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164592587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).