4-[[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 154675467

IUPAC4-[[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)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C46H57FN8O5/c1-30-6-4-8-37(47)35(30)27-52-28-36(40(29-52)50(2)3)32-10-12-33(13-11-32)53-24-22-51(23-25-53)19-16-31-17-20-54(21-18-31)42(57)26-48-38-9-5-7-34-43(38)46(60)55(45(34)59)39-14-15-41(56)49-44(39)58/h4-13,31,36,39-40,48H,14-29H2,1-3H3,(H,49,56,58)/t36-,39?,40+/m1/s1
InChIKeyFHPZPANPAFRRIP-JFLJJFJHSA-N
MW821.01 g/mol
LogP3.93
Rot. Bonds12

About 4-[[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

4-[[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 154675467) has the molecular formula C46H57FN8O5 and a molecular weight of 821.01 g/mol. Its IUPAC name is 4-[[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 Name4-[[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 CID154675467
Molecular FormulaC46H57FN8O5
Molecular Weight821.01 g/mol
Exact Mass820.44
IUPAC Name4-[[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)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C46H57FN8O5/c1-30-6-4-8-37(47)35(30)27-52-28-36(40(29-52)50(2)3)32-10-12-33(13-11-32)53-24-22-51(23-25-53)19-16-31-17-20-54(21-18-31)42(57)26-48-38-9-5-7-34-43(38)46(60)55(45(34)59)39-14-15-41(56)49-44(39)58/h4-13,31,36,39-40,48H,14-29H2,1-3H3,(H,49,56,58)/t36-,39?,40+/m1/s1
InChIKeyFHPZPANPAFRRIP-JFLJJFJHSA-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 4-[[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 4-[[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 4-[[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 154675467) is 4-[[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 4-[[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 4-[[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)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of 4-[[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 FHPZPANPAFRRIP-JFLJJFJHSA-N. The full InChI is InChI=1S/C46H57FN8O5/c1-30-6-4-8-37(47)35(30)27-52-28-36(40(29-52)50(2)3)32-10-12-33(13-11-32)53-24-22-51(23-25-53)19-16-31-17-20-54(21-18-31)42(57)26-48-38-9-5-7-34-43(38)46(60)55(45(34)59)39-14-15-41(56)49-44(39)58/h4-13,31,36,39-40,48H,14-29H2,1-3H3,(H,49,56,58)/t36-,39?,40+/m1/s1.
What are the key properties of 4-[[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?
4-[[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 4-[[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 154675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).