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]amino]propyl]-2-fluorophenyl]butanamide

C51H51FN6O8S — CID 176912661

IUPACN-[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]amino]propyl]-2-fluorophenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
InChIInChI=1S/C51H51FN6O8S/c1-30-13-18-36(19-14-30)67(65,66)57-25-23-37-43(29-59)55-41-20-17-34(28-39(41)48(37)57)33-8-2-9-35(27-33)54-45(60)12-3-7-32-16-15-31(26-40(32)52)6-5-24-53-42-11-4-10-38-47(42)51(64)58(50(38)63)44-21-22-46(61)56-49(44)62/h2,4,8-11,13-20,26-28,37,43-44,48,53,55,59H,3,5-7,12,21-25,29H2,1H3,(H,54,60)(H,56,61,62)/t37-,43+,44?,48-/m1/s1
InChIKeyCZIGGCHDJGNAMV-XAJYTIGPSA-N
MW927.07 g/mol
LogP6.75
Rot. Bonds15

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]amino]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)-1,3-dioxoisoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide (PubChem CID 176912661) has the molecular formula C51H51FN6O8S and a molecular weight of 927.07 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)-1,3-dioxoisoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide.

Molecular Properties

Compound NameN-[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]amino]propyl]-2-fluorophenyl]butanamide
PubChem CID176912661
Molecular FormulaC51H51FN6O8S
Molecular Weight927.07 g/mol
Exact Mass926.35
IUPAC NameN-[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]amino]propyl]-2-fluorophenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
InChIInChI=1S/C51H51FN6O8S/c1-30-13-18-36(19-14-30)67(65,66)57-25-23-37-43(29-59)55-41-20-17-34(28-39(41)48(37)57)33-8-2-9-35(27-33)54-45(60)12-3-7-32-16-15-31(26-40(32)52)6-5-24-53-42-11-4-10-38-47(42)51(64)58(50(38)63)44-21-22-46(61)56-49(44)62/h2,4,8-11,13-20,26-28,37,43-44,48,53,55,59H,3,5-7,12,21-25,29H2,1H3,(H,54,60)(H,56,61,62)/t37-,43+,44?,48-/m1/s1
InChIKeyCZIGGCHDJGNAMV-XAJYTIGPSA-N
XLogP6.75
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.07
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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]amino]propyl]-2-fluorophenyl]butanamide with MolForge

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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]amino]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)-1,3-dioxoisoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide (CID 176912661) 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]amino]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)-1,3-dioxoisoindol-4-yl]amino]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)-1,3-dioxoisoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7C(=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]amino]propyl]-2-fluorophenyl]butanamide?
The InChIKey is CZIGGCHDJGNAMV-XAJYTIGPSA-N. The full InChI is InChI=1S/C51H51FN6O8S/c1-30-13-18-36(19-14-30)67(65,66)57-25-23-37-43(29-59)55-41-20-17-34(28-39(41)48(37)57)33-8-2-9-35(27-33)54-45(60)12-3-7-32-16-15-31(26-40(32)52)6-5-24-53-42-11-4-10-38-47(42)51(64)58(50(38)63)44-21-22-46(61)56-49(44)62/h2,4,8-11,13-20,26-28,37,43-44,48,53,55,59H,3,5-7,12,21-25,29H2,1H3,(H,54,60)(H,56,61,62)/t37-,43+,44?,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]amino]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)-1,3-dioxoisoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide has a molecular weight of 927.07 g/mol, XLogP of 6.75, 15 rotatable bonds, 5 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]amino]propyl]-2-fluorophenyl]butanamide is sourced from PubChem (CID 176912661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).