N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide

C49H60N4O9 — CID 172555991

About N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide

N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 172555991) has the molecular formula C49H60N4O9 and a molecular weight of 849.04 g/mol. Its IUPAC name is N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 172555991
• Molecular Formula: C49H60N4O9
• Molecular Weight: 849.04 g/mol
• Exact Mass: 848.44
• IUPAC Name: N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: O=C(CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C49H60N4O9/c54-38-10-6-34(7-11-38)46(47-36-27-32-26-33(29-36)30-37(47)28-32)35-8-12-39(13-9-35)62-19-2-1-17-51-44(55)16-20-59-22-24-61-25-23-60-21-18-50-42-5-3-4-40-41(42)31-53(49(40)58)43-14-15-45(56)52-48(43)57/h3-13,32-33,36-37,43,50,54H,1-2,14-31H2,(H,51,55)(H,52,56,57)/b47-46-
• InChIKey: CQHPILBCROVTKF-GNUNVXCFSA-N
• XLogP: 6.24
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.04
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide (CID 172555991) is N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide is O=C(CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1.

What is the InChIKey of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is CQHPILBCROVTKF-GNUNVXCFSA-N. The full InChI is InChI=1S/C49H60N4O9/c54-38-10-6-34(7-11-38)46(47-36-27-32-26-33(29-36)30-37(47)28-32)35-8-12-39(13-9-35)62-19-2-1-17-51-44(55)16-20-59-22-24-61-25-23-60-21-18-50-42-5-3-4-40-41(42)31-53(49(40)58)43-14-15-45(56)52-48(43)57/h3-13,32-33,36-37,43,50,54H,1-2,14-31H2,(H,51,55)(H,52,56,57)/b47-46-.

What are the key properties of N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide?

N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 849.04 g/mol, XLogP of 6.24, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 172555991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).