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]amino]propyl]-2-fluorophenyl]butanamide

C51H53FN6O7S — CID 176912506

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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
InChIInChI=1S/C51H53FN6O7S/c1-31-13-18-37(19-14-31)66(64,65)58-25-23-39-45(30-59)55-44-20-17-35(28-40(44)49(39)58)34-8-2-9-36(27-34)54-47(60)12-3-7-33-16-15-32(26-42(33)52)6-5-24-53-43-11-4-10-38-41(43)29-57(51(38)63)46-21-22-48(61)56-50(46)62/h2,4,8-11,13-20,26-28,39,45-46,49,53,55,59H,3,5-7,12,21-25,29-30H2,1H3,(H,54,60)(H,56,61,62)/t39-,45+,46?,49-/m1/s1
InChIKeyDSXOWTCQBWJAFE-VSDFNEMNSA-N
MW913.08 g/mol
LogP7.11
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-oxo-3H-isoindol-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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide (PubChem CID 176912506) has the molecular formula C51H53FN6O7S and a molecular weight of 913.08 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]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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide
PubChem CID176912506
Molecular FormulaC51H53FN6O7S
Molecular Weight913.08 g/mol
Exact Mass912.37
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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)cc6F)c5)cc4[C@@H]32)cc1
InChIInChI=1S/C51H53FN6O7S/c1-31-13-18-37(19-14-31)66(64,65)58-25-23-39-45(30-59)55-44-20-17-35(28-40(44)49(39)58)34-8-2-9-36(27-34)54-47(60)12-3-7-33-16-15-32(26-42(33)52)6-5-24-53-43-11-4-10-38-41(43)29-57(51(38)63)46-21-22-48(61)56-50(46)62/h2,4,8-11,13-20,26-28,39,45-46,49,53,55,59H,3,5-7,12,21-25,29-30H2,1H3,(H,54,60)(H,56,61,62)/t39-,45+,46?,49-/m1/s1
InChIKeyDSXOWTCQBWJAFE-VSDFNEMNSA-N
XLogP7.11
TPSA177.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-oxo-3H-isoindol-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-oxo-3H-isoindol-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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide (CID 176912506) 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]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-oxo-3H-isoindol-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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(NC(=O)CCCc6ccc(CCCNc7cccc8c7CN(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]amino]propyl]-2-fluorophenyl]butanamide?
The InChIKey is DSXOWTCQBWJAFE-VSDFNEMNSA-N. The full InChI is InChI=1S/C51H53FN6O7S/c1-31-13-18-37(19-14-31)66(64,65)58-25-23-39-45(30-59)55-44-20-17-35(28-40(44)49(39)58)34-8-2-9-36(27-34)54-47(60)12-3-7-33-16-15-32(26-42(33)52)6-5-24-53-43-11-4-10-38-41(43)29-57(51(38)63)46-21-22-48(61)56-50(46)62/h2,4,8-11,13-20,26-28,39,45-46,49,53,55,59H,3,5-7,12,21-25,29-30H2,1H3,(H,54,60)(H,56,61,62)/t39-,45+,46?,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]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-oxo-3H-isoindol-4-yl]amino]propyl]-2-fluorophenyl]butanamide has a molecular weight of 913.08 g/mol, XLogP of 7.11, 15 rotatable bonds, 5 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]amino]propyl]-2-fluorophenyl]butanamide is sourced from PubChem (CID 176912506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).