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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide

C49H57N7O7S2 — CID 176912499

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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide (PubChem CID 176912499) has the molecular formula C49H57N7O7S2 and a molecular weight of 920.17 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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide
• PubChem CID: 176912499
• Molecular Formula: C49H57N7O7S2
• Molecular Weight: 920.17 g/mol
• Exact Mass: 919.38
• 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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCN6CCN(CCCSc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C49H57N7O7S2/c1-32-11-14-36(15-12-32)65(62,63)56-22-19-38-42(31-57)51-41-16-13-34(29-39(41)47(38)56)33-6-2-7-35(28-33)50-45(58)10-4-20-53-23-25-54(26-24-53)21-5-27-64-44-9-3-8-37-40(44)30-55(49(37)61)43-17-18-46(59)52-48(43)60/h2-3,6-9,11-16,28-29,38,42-43,47,51,57H,4-5,10,17-27,30-31H2,1H3,(H,50,58)(H,52,59,60)/t38-,42+,43?,47-/m1/s1
• InChIKey: LQRBTAXLFUSARO-NJBJGLBBSA-N
• XLogP: 5.48
• TPSA: 171.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.17
LogP ≤ 5	5.48
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]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide (CID 176912499) 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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCN6CCN(CCCSc7cccc8c7CN(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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide?

The InChIKey is LQRBTAXLFUSARO-NJBJGLBBSA-N. The full InChI is InChI=1S/C49H57N7O7S2/c1-32-11-14-36(15-12-32)65(62,63)56-22-19-38-42(31-57)51-41-16-13-34(29-39(41)47(38)56)33-6-2-7-35(28-33)50-45(58)10-4-20-53-23-25-54(26-24-53)21-5-27-64-44-9-3-8-37-40(44)30-55(49(37)61)43-17-18-46(59)52-48(43)60/h2-3,6-9,11-16,28-29,38,42-43,47,51,57H,4-5,10,17-27,30-31H2,1H3,(H,50,58)(H,52,59,60)/t38-,42+,43?,47-/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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]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-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide has a molecular weight of 920.17 g/mol, XLogP of 5.48, 15 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]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 176912499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).