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]oxypropyl]-2-fluorophenyl]butanamide

C51H50FN5O9S — CID 176912683

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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]butanamide (PubChem CID 176912683) has the molecular formula C51H50FN5O9S and a molecular weight of 928.05 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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]butanamide
• PubChem CID: 176912683
• Molecular Formula: C51H50FN5O9S
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.33
• 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]oxypropyl]-2-fluorophenyl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCOc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C51H50FN5O9S/c1-30-13-18-36(19-14-30)67(64,65)56-24-23-37-42(29-58)54-41-20-17-34(28-39(41)48(37)56)33-8-2-9-35(27-33)53-45(59)12-3-7-32-16-15-31(26-40(32)52)6-5-25-66-44-11-4-10-38-47(44)51(63)57(50(38)62)43-21-22-46(60)55-49(43)61/h2,4,8-11,13-20,26-28,37,42-43,48,54,58H,3,5-7,12,21-25,29H2,1H3,(H,53,59)(H,55,60,61)/t37-,42+,43?,48-/m1/s1
• InChIKey: KXZWQCRINFDAPP-OOFQTBIWSA-N
• XLogP: 6.71
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	6.71
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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]butanamide (CID 176912683) 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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCOc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6F)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]oxypropyl]-2-fluorophenyl]butanamide?

The InChIKey is KXZWQCRINFDAPP-OOFQTBIWSA-N. The full InChI is InChI=1S/C51H50FN5O9S/c1-30-13-18-36(19-14-30)67(64,65)56-24-23-37-42(29-58)54-41-20-17-34(28-39(41)48(37)56)33-8-2-9-35(27-33)53-45(59)12-3-7-32-16-15-31(26-40(32)52)6-5-25-66-44-11-4-10-38-47(44)51(63)57(50(38)62)43-21-22-46(60)55-49(43)61/h2,4,8-11,13-20,26-28,37,42-43,48,54,58H,3,5-7,12,21-25,29H2,1H3,(H,53,59)(H,55,60,61)/t37-,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]oxypropyl]-2-fluorophenyl]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]oxypropyl]-2-fluorophenyl]butanamide has a molecular weight of 928.05 g/mol, XLogP of 6.71, 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]oxypropyl]-2-fluorophenyl]butanamide is sourced from PubChem (CID 176912683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).