4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C67H79ClFN9O7S2 — CID 178102209

About 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 178102209) has the molecular formula C67H79ClFN9O7S2 and a molecular weight of 1241.01 g/mol. Its IUPAC name is 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 178102209
• Molecular Formula: C67H79ClFN9O7S2
• Molecular Weight: 1241.01 g/mol
• Exact Mass: 1239.52
• IUPAC Name: 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: O=C1CCC(N2Cc3cc(N4CC[C@@H](CN5CCC6(CCC(c7ccc(Cl)cc7)=C(CN7CCN(c8ccc(C(=O)NS(=O)(=O)c9ccc(N[C@H](CCN%10CCCOCC%10)CSc%10ccccc%10)cc9)cc8)CC7)C6)CC5)C4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C67H79ClFN9O7S2/c68-52-11-7-48(8-12-52)58-21-24-67(25-30-74(31-26-67)42-47-22-29-77(43-47)62-39-50-45-78(66(82)59(50)40-60(62)69)61-19-20-63(79)71-65(61)81)41-51(58)44-75-32-34-76(35-33-75)55-15-9-49(10-16-55)64(80)72-87(83,84)57-17-13-53(14-18-57)70-54(46-86-56-5-2-1-3-6-56)23-28-73-27-4-37-85-38-36-73/h1-3,5-18,39-40,47,54,61,70H,4,19-38,41-46H2,(H,72,80)(H,71,79,81)/t47-,54+,61?/m0/s1
• InChIKey: BLGLXJKFKGAQQG-WTEOEDEOSA-N
• XLogP: 9.41
• TPSA: 167.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.01
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 178102209) is 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is O=C1CCC(N2Cc3cc(N4CC[C@@H](CN5CCC6(CCC(c7ccc(Cl)cc7)=C(CN7CCN(c8ccc(C(=O)NS(=O)(=O)c9ccc(N[C@H](CCN%10CCCOCC%10)CSc%10ccccc%10)cc9)cc8)CC7)C6)CC5)C4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is BLGLXJKFKGAQQG-WTEOEDEOSA-N. The full InChI is InChI=1S/C67H79ClFN9O7S2/c68-52-11-7-48(8-12-52)58-21-24-67(25-30-74(31-26-67)42-47-22-29-77(43-47)62-39-50-45-78(66(82)59(50)40-60(62)69)61-19-20-63(79)71-65(61)81)41-51(58)44-75-32-34-76(35-33-75)55-15-9-49(10-16-55)64(80)72-87(83,84)57-17-13-53(14-18-57)70-54(46-86-56-5-2-1-3-6-56)23-28-73-27-4-37-85-38-36-73/h1-3,5-18,39-40,47,54,61,70H,4,19-38,41-46H2,(H,72,80)(H,71,79,81)/t47-,54+,61?/m0/s1.

What are the key properties of 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 1241.01 g/mol, XLogP of 9.41, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-(4-chlorophenyl)-3-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 178102209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).