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

C47H57FN8O6 — CID 154675391

IUPAC5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)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/C47H57FN8O6/c1-30-5-4-6-39(48)37(30)27-52-28-38(41(29-52)51(2)3)32-8-11-34(12-9-32)53-21-23-55(24-22-53)43(58)16-7-31-17-19-54(20-18-31)44(59)26-49-33-10-13-35-36(25-33)47(62)56(46(35)61)40-14-15-42(57)50-45(40)60/h4-6,8-13,25,31,38,40-41,49H,7,14-24,26-29H2,1-3H3,(H,50,57,60)/t38-,40?,41+/m1/s1
InChIKeyXFADJBLULKNBOQ-UIPCXVTISA-N
MW849.02 g/mol
LogP3.84
Rot. Bonds12

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

5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154675391) has the molecular formula C47H57FN8O6 and a molecular weight of 849.02 g/mol. Its IUPAC name is 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID154675391
Molecular FormulaC47H57FN8O6
Molecular Weight849.02 g/mol
Exact Mass848.44
IUPAC Name5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)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/C47H57FN8O6/c1-30-5-4-6-39(48)37(30)27-52-28-38(41(29-52)51(2)3)32-8-11-34(12-9-32)53-21-23-55(24-22-53)43(58)16-7-31-17-19-54(20-18-31)44(59)26-49-33-10-13-35-36(25-33)47(62)56(46(35)61)40-14-15-42(57)50-45(40)60/h4-6,8-13,25,31,38,40-41,49H,7,14-24,26-29H2,1-3H3,(H,50,57,60)/t38-,40?,41+/m1/s1
InChIKeyXFADJBLULKNBOQ-UIPCXVTISA-N
XLogP3.84
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.02
LogP ≤ 53.84
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-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154675391) is 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]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-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)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-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XFADJBLULKNBOQ-UIPCXVTISA-N. The full InChI is InChI=1S/C47H57FN8O6/c1-30-5-4-6-39(48)37(30)27-52-28-38(41(29-52)51(2)3)32-8-11-34(12-9-32)53-21-23-55(24-22-53)43(58)16-7-31-17-19-54(20-18-31)44(59)26-49-33-10-13-35-36(25-33)47(62)56(46(35)61)40-14-15-42(57)50-45(40)60/h4-6,8-13,25,31,38,40-41,49H,7,14-24,26-29H2,1-3H3,(H,50,57,60)/t38-,40?,41+/m1/s1.
What are the key properties of 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 849.02 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[3-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-3-oxopropyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).