N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide

C42H41N5O9S2 — CID 176912703

About N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide

N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide (PubChem CID 176912703) has the molecular formula C42H41N5O9S2 and a molecular weight of 823.95 g/mol. Its IUPAC name is N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide
• PubChem CID: 176912703
• Molecular Formula: C42H41N5O9S2
• Molecular Weight: 823.95 g/mol
• Exact Mass: 823.23
• IUPAC Name: N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)COCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C42H41N5O9S2/c1-24-8-11-28(12-9-24)58(54,55)46-17-16-29-33(22-48)44-32-13-10-26(21-31(32)39(29)46)25-4-2-5-27(20-25)43-37(50)23-56-18-19-57-35-7-3-6-30-38(35)42(53)47(41(30)52)34-14-15-36(49)45-40(34)51/h2-13,20-21,29,33-34,39,44,48H,14-19,22-23H2,1H3,(H,43,50)(H,45,49,51)/t29-,33+,34?,39-/m1/s1
• InChIKey: CFDADQWCPCHABW-JSKXELNUSA-N
• XLogP: 4.35
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide?

The IUPAC name of N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide (CID 176912703) is N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide.

What is the SMILES notation for N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide?

The canonical SMILES for N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)COCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)cc4[C@@H]32)cc1.

What is the InChIKey of N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide?

The InChIKey is CFDADQWCPCHABW-JSKXELNUSA-N. The full InChI is InChI=1S/C42H41N5O9S2/c1-24-8-11-28(12-9-24)58(54,55)46-17-16-29-33(22-48)44-32-13-10-26(21-31(32)39(29)46)25-4-2-5-27(20-25)43-37(50)23-56-18-19-57-35-7-3-6-30-38(35)42(53)47(41(30)52)34-14-15-36(49)45-40(34)51/h2-13,20-21,29,33-34,39,44,48H,14-19,22-23H2,1H3,(H,43,50)(H,45,49,51)/t29-,33+,34?,39-/m1/s1.

What are the key properties of N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide?

N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide has a molecular weight of 823.95 g/mol, XLogP of 4.35, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetamide is sourced from PubChem (CID 176912703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).