3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H50FN5O6S2 — CID 176912428

About 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912428) has the molecular formula C45H50FN5O6S2 and a molecular weight of 840.06 g/mol. Its IUPAC name is 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176912428
• Molecular Formula: C45H50FN5O6S2
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.32
• IUPAC Name: 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NCCCCCCCSc6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C45H50FN5O6S2/c1-28-10-13-33(14-11-28)59(56,57)51-20-18-34-39(27-52)48-38-15-12-30(23-36(38)43(34)51)29-8-7-9-32(22-29)47-19-5-3-2-4-6-21-58-41-25-31(46)24-35-37(41)26-50(45(35)55)40-16-17-42(53)49-44(40)54/h7-15,22-25,34,39-40,43,47-48,52H,2-6,16-21,26-27H2,1H3,(H,49,53,54)/t34-,39+,40?,43-/m1/s1
• InChIKey: XJCMELVPTCDKEV-GIVRXJNUSA-N
• XLogP: 7.26
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912428) is 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NCCCCCCCSc6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1.

What is the InChIKey of 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XJCMELVPTCDKEV-GIVRXJNUSA-N. The full InChI is InChI=1S/C45H50FN5O6S2/c1-28-10-13-33(14-11-28)59(56,57)51-20-18-34-39(27-52)48-38-15-12-30(23-36(38)43(34)51)29-8-7-9-32(22-29)47-19-5-3-2-4-6-21-58-41-25-31(46)24-35-37(41)26-50(45(35)55)40-16-17-42(53)49-44(40)54/h7-15,22-25,34,39-40,43,47-48,52H,2-6,16-21,26-27H2,1H3,(H,49,53,54)/t34-,39+,40?,43-/m1/s1.

What are the key properties of 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 840.06 g/mol, XLogP of 7.26, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]heptylsulfanyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).