5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H57FN8O5 — CID 154675565

IUPAC5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCC4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C46H57FN8O5/c1-30-5-4-6-39(47)37(30)27-52-28-38(41(29-52)50(2)3)32-7-10-34(11-8-32)53-23-21-51(22-24-53)18-15-31-16-19-54(20-17-31)43(57)26-48-33-9-12-35-36(25-33)46(60)55(45(35)59)40-13-14-42(56)49-44(40)58/h4-12,25,31,38,40-41,48H,13-24,26-29H2,1-3H3,(H,49,56,58)/t38-,40?,41+/m1/s1
InChIKeyHJVGQGTZDBQRTG-UIPCXVTISA-N
MW821.01 g/mol
LogP3.93
Rot. Bonds12

About 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154675565) has the molecular formula C46H57FN8O5 and a molecular weight of 821.01 g/mol. Its IUPAC name is 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID154675565
Molecular FormulaC46H57FN8O5
Molecular Weight821.01 g/mol
Exact Mass820.44
IUPAC Name5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCC4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C46H57FN8O5/c1-30-5-4-6-39(47)37(30)27-52-28-38(41(29-52)50(2)3)32-7-10-34(11-8-32)53-23-21-51(22-24-53)18-15-31-16-19-54(20-17-31)43(57)26-48-33-9-12-35-36(25-33)46(60)55(45(35)59)40-13-14-42(56)49-44(40)58/h4-12,25,31,38,40-41,48H,13-24,26-29H2,1-3H3,(H,49,56,58)/t38-,40?,41+/m1/s1
InChIKeyHJVGQGTZDBQRTG-UIPCXVTISA-N
XLogP3.93
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.01
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154675565) is 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCC4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HJVGQGTZDBQRTG-UIPCXVTISA-N. The full InChI is InChI=1S/C46H57FN8O5/c1-30-5-4-6-39(47)37(30)27-52-28-38(41(29-52)50(2)3)32-7-10-34(11-8-32)53-23-21-51(22-24-53)18-15-31-16-19-54(20-17-31)43(57)26-48-33-9-12-35-36(25-33)46(60)55(45(35)59)40-13-14-42(56)49-44(40)58/h4-12,25,31,38,40-41,48H,13-24,26-29H2,1-3H3,(H,49,56,58)/t38-,40?,41+/m1/s1.
What are the key properties of 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 821.01 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154675565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).