N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide

C44H50N6O7 — CID 155445434

About N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide (PubChem CID 155445434) has the molecular formula C44H50N6O7 and a molecular weight of 774.92 g/mol. Its IUPAC name is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide
• PubChem CID: 155445434
• Molecular Formula: C44H50N6O7
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.37
• IUPAC Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide
• SMILES: O=C(CCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H50N6O7/c51-38-10-6-5-9-35(38)39(52)21-24-48-27-33-26-32(48)28-49(33)31-15-11-29(12-16-31)13-19-40(53)46-23-8-4-2-1-3-7-22-45-30-14-17-34-36(25-30)44(57)50(43(34)56)37-18-20-41(54)47-42(37)55/h5-6,9-12,14-17,21,24-25,32-33,37,45,51H,1-4,7-8,13,18-20,22-23,26-28H2,(H,46,53)(H,47,54,55)/b24-21+/t32-,33-,37?/m0/s1
• InChIKey: WQULNUWAYXBYAE-CGFBEXDZSA-N
• XLogP: 4.95
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide (CID 155445434) is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide.

What is the SMILES notation for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The canonical SMILES for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide is O=C(CCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The InChIKey is WQULNUWAYXBYAE-CGFBEXDZSA-N. The full InChI is InChI=1S/C44H50N6O7/c51-38-10-6-5-9-35(38)39(52)21-24-48-27-33-26-32(48)28-49(33)31-15-11-29(12-16-31)13-19-40(53)46-23-8-4-2-1-3-7-22-45-30-14-17-34-36(25-30)44(57)50(43(34)56)37-18-20-41(54)47-42(37)55/h5-6,9-12,14-17,21,24-25,32-33,37,45,51H,1-4,7-8,13,18-20,22-23,26-28H2,(H,46,53)(H,47,54,55)/b24-21+/t32-,33-,37?/m0/s1.

What are the key properties of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide has a molecular weight of 774.92 g/mol, XLogP of 4.95, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide is sourced from PubChem (CID 155445434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).