2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C45H50ClN7O6 — CID 162649496

About 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 162649496) has the molecular formula C45H50ClN7O6 and a molecular weight of 820.39 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• PubChem CID: 162649496
• Molecular Formula: C45H50ClN7O6
• Molecular Weight: 820.39 g/mol
• Exact Mass: 819.35
• IUPAC Name: 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• SMILES: N#Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(N3CCN(CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Cl
• InChI: InChI=1S/C45H50ClN7O6/c46-37-27-34(16-11-30(37)28-47)59-35-25-32-14-15-33(26-35)52(32)43(56)29-9-12-31(13-10-29)51-23-21-50(22-24-51)20-5-3-1-2-4-19-48-38-8-6-7-36-41(38)45(58)53(44(36)57)39-17-18-40(54)49-42(39)55/h6-13,16,27,32-33,35,39,48H,1-5,14-15,17-26H2,(H,49,54,55)/t32-,33+,35?,39?
• InChIKey: MTEWSOMQANBNJB-BIUQREEDSA-N
• XLogP: 6.01
• TPSA: 155.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.39
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The IUPAC name of 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 162649496) is 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The canonical SMILES for 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(N3CCN(CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1Cl.

What is the InChIKey of 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The InChIKey is MTEWSOMQANBNJB-BIUQREEDSA-N. The full InChI is InChI=1S/C45H50ClN7O6/c46-37-27-34(16-11-30(37)28-47)59-35-25-32-14-15-33(26-35)52(32)43(56)29-9-12-31(13-10-29)51-23-21-50(22-24-51)20-5-3-1-2-4-19-48-38-8-6-7-36-41(38)45(58)53(44(36)57)39-17-18-40(54)49-42(39)55/h6-13,16,27,32-33,35,39,48H,1-5,14-15,17-26H2,(H,49,54,55)/t32-,33+,35?,39?.

What are the key properties of 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 820.39 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(1R,5S)-8-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 162649496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).