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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide

C51H57N5O8S2 — CID 176912559

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide (PubChem CID 176912559) has the molecular formula C51H57N5O8S2 and a molecular weight of 932.18 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide.

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide
• PubChem CID: 176912559
• Molecular Formula: C51H57N5O8S2
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.36
• 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCC6CCC(CCCSc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C51H57N5O8S2/c1-31-13-20-37(21-14-31)66(63,64)55-26-25-38-42(30-57)53-41-22-19-35(29-40(41)48(38)55)34-8-3-9-36(28-34)52-45(58)12-2-6-32-15-17-33(18-16-32)7-5-27-65-44-11-4-10-39-47(44)51(62)56(50(39)61)43-23-24-46(59)54-49(43)60/h3-4,8-11,13-14,19-22,28-29,32-33,38,42-43,48,53,57H,2,5-7,12,15-18,23-27,30H2,1H3,(H,52,58)(H,54,59,60)/t32?,33?,38-,42+,43?,48-/m1/s1
• InChIKey: ISTXDTIZUYFVCT-BJGFJKOXSA-N
• XLogP: 8.09
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	8.09
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 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide?

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide (CID 176912559) 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide.

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide?

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCC6CCC(CCCSc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide?

The InChIKey is ISTXDTIZUYFVCT-BJGFJKOXSA-N. The full InChI is InChI=1S/C51H57N5O8S2/c1-31-13-20-37(21-14-31)66(63,64)55-26-25-38-42(30-57)53-41-22-19-35(29-40(41)48(38)55)34-8-3-9-36(28-34)52-45(58)12-2-6-32-15-17-33(18-16-32)7-5-27-65-44-11-4-10-39-47(44)51(62)56(50(39)61)43-23-24-46(59)54-49(43)60/h3-4,8-11,13-14,19-22,28-29,32-33,38,42-43,48,53,57H,2,5-7,12,15-18,23-27,30H2,1H3,(H,52,58)(H,54,59,60)/t32?,33?,38-,42+,43?,48-/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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide?

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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide has a molecular weight of 932.18 g/mol, XLogP of 8.09, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropyl]cyclohexyl]butanamide is sourced from PubChem (CID 176912559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).