N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide

C45H57FN8O5 — CID 154675537

About N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide

N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide (PubChem CID 154675537) has the molecular formula C45H57FN8O5 and a molecular weight of 809.00 g/mol. Its IUPAC name is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide
• PubChem CID: 154675537
• Molecular Formula: C45H57FN8O5
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.44
• IUPAC Name: N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)CNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C45H57FN8O5/c1-30-9-8-10-38(46)36(30)27-52-28-37(40(29-52)50(2)3)31-11-14-33(15-12-31)53-23-21-51(22-24-53)20-7-5-4-6-19-47-42(56)26-48-32-13-16-34-35(25-32)45(59)54(44(34)58)39-17-18-41(55)49-43(39)57/h8-16,25,37,39-40,48H,4-7,17-24,26-29H2,1-3H3,(H,47,56)(H,49,55,57)/t37-,39?,40+/m1/s1
• InChIKey: ZEAQSZAUFYWHHA-OSBIGDKZSA-N
• XLogP: 3.98
• TPSA: 137.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide?

The IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide (CID 154675537) is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide.

What is the SMILES notation for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide?

The canonical SMILES for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)CNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide?

The InChIKey is ZEAQSZAUFYWHHA-OSBIGDKZSA-N. The full InChI is InChI=1S/C45H57FN8O5/c1-30-9-8-10-38(46)36(30)27-52-28-37(40(29-52)50(2)3)31-11-14-33(15-12-31)53-23-21-51(22-24-53)20-7-5-4-6-19-47-42(56)26-48-32-13-16-34-35(25-32)45(59)54(44(34)58)39-17-18-41(55)49-43(39)57/h8-16,25,37,39-40,48H,4-7,17-24,26-29H2,1-3H3,(H,47,56)(H,49,55,57)/t37-,39?,40+/m1/s1.

What are the key properties of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide?

N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide has a molecular weight of 809.00 g/mol, XLogP of 3.98, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide is sourced from PubChem (CID 154675537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).