N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride

C44H50ClN11O5 — CID 164592617

About N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride

N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride (PubChem CID 164592617) has the molecular formula C44H50ClN11O5 and a molecular weight of 848.41 g/mol. Its IUPAC name is N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride
• PubChem CID: 164592617
• Molecular Formula: C44H50ClN11O5
• Molecular Weight: 848.41 g/mol
• Exact Mass: 847.37
• IUPAC Name: N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.Cl
• InChI: InChI=1S/C44H49N11O5.ClH/c1-29(48-42(57)31-6-5-7-33(24-31)46-26-39-50-51-41(52(39)2)37-16-17-45-28-47-37)30-8-11-35(12-9-30)60-23-4-3-18-53-19-21-54(22-20-53)34-10-13-36-32(25-34)27-55(44(36)59)38-14-15-40(56)49-43(38)58;/h5-13,16-17,24-25,28-29,38,46H,3-4,14-15,18-23,26-27H2,1-2H3,(H,48,57)(H,49,56,58);1H/t29-,38?;/m1./s1
• InChIKey: GHTVISKQRYXQIZ-FKGIFAPWSA-N
• XLogP: 4.54
• TPSA: 179.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.41
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The IUPAC name of N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride (CID 164592617) is N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The canonical SMILES for N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.Cl.

What is the InChIKey of N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

The InChIKey is GHTVISKQRYXQIZ-FKGIFAPWSA-N. The full InChI is InChI=1S/C44H49N11O5.ClH/c1-29(48-42(57)31-6-5-7-33(24-31)46-26-39-50-51-41(52(39)2)37-16-17-45-28-47-37)30-8-11-35(12-9-30)60-23-4-3-18-53-19-21-54(22-20-53)34-10-13-36-32(25-34)27-55(44(36)59)38-14-15-40(56)49-43(38)58;/h5-13,16-17,24-25,28-29,38,46H,3-4,14-15,18-23,26-27H2,1-2H3,(H,48,57)(H,49,56,58);1H/t29-,38?;/m1./s1.

What are the key properties of N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride?

N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride has a molecular weight of 848.41 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide;hydrochloride is sourced from PubChem (CID 164592617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).