N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C50H61N7O9 — CID 135167770

About N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 135167770) has the molecular formula C50H61N7O9 and a molecular weight of 904.08 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 135167770
• Molecular Formula: C50H61N7O9
• Molecular Weight: 904.08 g/mol
• Exact Mass: 903.45
• IUPAC Name: N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc(N3CCN(CCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCC2=C(C)CC(C)NC2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C50H61N7O9/c1-5-56(37-14-21-64-22-15-37)44-28-35(27-40(33(44)4)46(59)51-30-42-31(2)26-32(3)52-47(42)60)34-6-8-36(9-7-34)55-18-16-54(17-19-55)20-23-65-24-25-66-38-10-11-39-41(29-38)50(63)57(49(39)62)43-12-13-45(58)53-48(43)61/h6-11,27-29,32,37,43H,5,12-26,30H2,1-4H3,(H,51,59)(H,52,60)(H,53,58,61)
• InChIKey: VMLINLHICCYUMO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 179.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.08
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The IUPAC name of N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 135167770) is N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

What is the SMILES notation for N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The canonical SMILES for N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(N3CCN(CCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCC2=C(C)CC(C)NC2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The InChIKey is VMLINLHICCYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N7O9/c1-5-56(37-14-21-64-22-15-37)44-28-35(27-40(33(44)4)46(59)51-30-42-31(2)26-32(3)52-47(42)60)34-6-8-36(9-7-34)55-18-16-54(17-19-55)20-23-65-24-25-66-38-10-11-39-41(29-38)50(63)57(49(39)62)43-12-13-45(58)53-48(43)61/h6-11,27-29,32,37,43H,5,12-26,30H2,1-4H3,(H,51,59)(H,52,60)(H,53,58,61).

What are the key properties of N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 904.08 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)methyl]-5-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 135167770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).