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]oxy]propyl]-2-fluorophenyl]butanamide

C51H52FN5O8S — CID 176912605

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]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide (PubChem CID 176912605) has the molecular formula C51H52FN5O8S and a molecular weight of 914.07 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]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide
• PubChem CID: 176912605
• Molecular Formula: C51H52FN5O8S
• Molecular Weight: 914.07 g/mol
• Exact Mass: 913.35
• 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]oxy]propyl]-2-fluorophenyl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCOc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
• InChI: InChI=1S/C51H52FN5O8S/c1-31-13-18-37(19-14-31)66(63,64)57-24-23-39-44(30-58)54-43-20-17-35(28-40(43)49(39)57)34-8-2-9-36(27-34)53-47(59)12-3-7-33-16-15-32(26-42(33)52)6-5-25-65-46-11-4-10-38-41(46)29-56(51(38)62)45-21-22-48(60)55-50(45)61/h2,4,8-11,13-20,26-28,39,44-45,49,54,58H,3,5-7,12,21-25,29-30H2,1H3,(H,53,59)(H,55,60,61)/t39-,44+,45?,49-/m1/s1
• InChIKey: BKPXVOLZYHLPRD-IFHKQGCESA-N
• XLogP: 7.07
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.07
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide (CID 176912605) 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]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCOc7cccc8c7CN(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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide?

The InChIKey is BKPXVOLZYHLPRD-IFHKQGCESA-N. The full InChI is InChI=1S/C51H52FN5O8S/c1-31-13-18-37(19-14-31)66(63,64)57-24-23-39-44(30-58)54-43-20-17-35(28-40(43)49(39)57)34-8-2-9-36(27-34)53-47(59)12-3-7-33-16-15-32(26-42(33)52)6-5-25-65-46-11-4-10-38-41(46)29-56(51(38)62)45-21-22-48(60)55-50(45)61/h2,4,8-11,13-20,26-28,39,44-45,49,54,58H,3,5-7,12,21-25,29-30H2,1H3,(H,53,59)(H,55,60,61)/t39-,44+,45?,49-/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]oxy]propyl]-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-oxo-3H-isoindol-4-yl]oxy]propyl]-2-fluorophenyl]butanamide has a molecular weight of 914.07 g/mol, XLogP of 7.07, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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]oxy]propyl]-2-fluorophenyl]butanamide is sourced from PubChem (CID 176912605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).