N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C53H64N10O10 — CID 164593007

About N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164593007) has the molecular formula C53H64N10O10 and a molecular weight of 1001.15 g/mol. Its IUPAC name is N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164593007
• Molecular Formula: C53H64N10O10
• Molecular Weight: 1001.15 g/mol
• Exact Mass: 1000.48
• IUPAC Name: N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: Cn1c(CNc2cccc(C(=O)N[C@@H]3CCOc4ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc43)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C53H64N10O10/c1-62-47(60-61-50(62)44-20-22-54-35-56-44)33-55-37-12-9-11-36(31-37)51(66)58-43-21-26-73-46-18-16-38(32-40(43)46)72-25-8-3-2-6-23-69-27-29-71-30-28-70-24-7-4-5-15-48(64)57-42-14-10-13-39-41(42)34-63(53(39)68)45-17-19-49(65)59-52(45)67/h9-14,16,18,20,22,31-32,35,43,45,55H,2-8,15,17,19,21,23-30,33-34H2,1H3,(H,57,64)(H,58,66)(H,59,65,67)/t43-,45?/m1/s1
• InChIKey: OWPVCJRIRXMKPD-LOARSGCDSA-N
• XLogP: 6.09
• TPSA: 239.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.15
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164593007) is N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)N[C@@H]3CCOc4ccc(OCCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc43)c2)nnc1-c1ccncn1.

What is the InChIKey of N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is OWPVCJRIRXMKPD-LOARSGCDSA-N. The full InChI is InChI=1S/C53H64N10O10/c1-62-47(60-61-50(62)44-20-22-54-35-56-44)33-55-37-12-9-11-36(31-37)51(66)58-43-21-26-73-46-18-16-38(32-40(43)46)72-25-8-3-2-6-23-69-27-29-71-30-28-70-24-7-4-5-15-48(64)57-42-14-10-13-39-41(42)34-63(53(39)68)45-17-19-49(65)59-52(45)67/h9-14,16,18,20,22,31-32,35,43,45,55H,2-8,15,17,19,21,23-30,33-34H2,1H3,(H,57,64)(H,58,66)(H,59,65,67)/t43-,45?/m1/s1.

What are the key properties of N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 1001.15 g/mol, XLogP of 6.09, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-6-[6-[2-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]-3,4-dihydro-2H-chromen-4-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164593007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).