6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide

C48H58N8O7 — CID 167609087

About 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide

6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide (PubChem CID 167609087) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide
• PubChem CID: 167609087
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)NCCCCCCNC(=O)c4ccc(N5C[C@H]6C[C@@H]5CN6/C=C/C(=O)c5ccccc5O)nc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C48H58N8O7/c1-32-19-21-39(46(61)53-32)56-47(62)37-15-13-16-38(44(37)48(56)63)49-24-10-4-2-3-7-18-43(59)50-25-11-5-6-12-26-51-45(60)33-20-22-42(52-29-33)55-31-34-28-35(55)30-54(34)27-23-41(58)36-14-8-9-17-40(36)57/h8-9,13-17,20,22-23,27,29,34-35,39,49,57H,1-7,10-12,18-19,21,24-26,28,30-31H2,(H,50,59)(H,51,60)(H,53,61)/b27-23+/t34-,35-,39?/m1/s1
• InChIKey: WYCUAHPQQJHGLE-YWEXMTEBSA-N
• XLogP: 5.69
• TPSA: 193.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide (CID 167609087) is 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide is C=C1CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)NCCCCCCNC(=O)c4ccc(N5C[C@H]6C[C@@H]5CN6/C=C/C(=O)c5ccccc5O)nc4)c3C2=O)C(=O)N1.

What is the InChIKey of 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide?

The InChIKey is WYCUAHPQQJHGLE-YWEXMTEBSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-32-19-21-39(46(61)53-32)56-47(62)37-15-13-16-38(44(37)48(56)63)49-24-10-4-2-3-7-18-43(59)50-25-11-5-6-12-26-51-45(60)33-20-22-42(52-29-33)55-31-34-28-35(55)30-54(34)27-23-41(58)36-14-8-9-17-40(36)57/h8-9,13-17,20,22-23,27,29,34-35,39,49,57H,1-7,10-12,18-19,21,24-26,28,30-31H2,(H,50,59)(H,51,60)(H,53,61)/b27-23+/t34-,35-,39?/m1/s1.

What are the key properties of 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide?

6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide has a molecular weight of 859.04 g/mol, XLogP of 5.69, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide is sourced from PubChem (CID 167609087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).