4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C46H50FN5O7S2 — CID 176912427

About 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 176912427) has the molecular formula C46H50FN5O7S2 and a molecular weight of 868.07 g/mol. Its IUPAC name is 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 176912427
• Molecular Formula: C46H50FN5O7S2
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.31
• IUPAC Name: 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NCCCCCCCCSc6cc(F)cc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C46H50FN5O7S2/c1-28-11-14-33(15-12-28)61(58,59)51-21-19-34-38(27-53)49-37-16-13-30(24-35(37)43(34)51)29-9-8-10-32(23-29)48-20-6-4-2-3-5-7-22-60-40-26-31(47)25-36-42(40)46(57)52(45(36)56)39-17-18-41(54)50-44(39)55/h8-16,23-26,34,38-39,43,48-49,53H,2-7,17-22,27H2,1H3,(H,50,54,55)/t34-,38+,39?,43-/m1/s1
• InChIKey: JYPCMVNMQOQIBR-ZYGFSGPUSA-N
• XLogP: 7.29
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
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 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 176912427) is 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NCCCCCCCCSc6cc(F)cc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1.

What is the InChIKey of 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is JYPCMVNMQOQIBR-ZYGFSGPUSA-N. The full InChI is InChI=1S/C46H50FN5O7S2/c1-28-11-14-33(15-12-28)61(58,59)51-21-19-34-38(27-53)49-37-16-13-30(24-35(37)43(34)51)29-9-8-10-32(23-29)48-20-6-4-2-3-5-7-22-60-40-26-31(47)25-36-42(40)46(57)52(45(36)56)39-17-18-41(54)50-44(39)55/h8-16,23-26,34,38-39,43,48-49,53H,2-7,17-22,27H2,1H3,(H,50,54,55)/t34-,38+,39?,43-/m1/s1.

What are the key properties of 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 868.07 g/mol, XLogP of 7.29, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]anilino]octylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 176912427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).