N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide

C47H59FN8O5 — CID 154675437

IUPACN-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCNC(=O)C4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C47H59FN8O5/c1-31-8-6-10-38(48)36(31)28-53-29-37(41(30-53)51(2)3)32-12-14-34(15-13-32)54-26-24-52(25-27-54)21-5-4-20-49-44(58)33-18-22-55(23-19-33)39-11-7-9-35-43(39)47(61)56(46(35)60)40-16-17-42(57)50-45(40)59/h6-15,33,37,40-41H,4-5,16-30H2,1-3H3,(H,49,58)(H,50,57,59)/t37-,40?,41+/m1/s1
InChIKeyPUFMSQUBGMXALB-PAJQTIGDSA-N
MW835.04 g/mol
LogP4.00
Rot. Bonds13

About N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide

N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide (PubChem CID 154675437) has the molecular formula C47H59FN8O5 and a molecular weight of 835.04 g/mol. Its IUPAC name is N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
PubChem CID154675437
Molecular FormulaC47H59FN8O5
Molecular Weight835.04 g/mol
Exact Mass834.46
IUPAC NameN-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
SMILESCc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCNC(=O)C4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C47H59FN8O5/c1-31-8-6-10-38(48)36(31)28-53-29-37(41(30-53)51(2)3)32-12-14-34(15-13-32)54-26-24-52(25-27-54)21-5-4-20-49-44(58)33-18-22-55(23-19-33)39-11-7-9-35-43(39)47(61)56(46(35)60)40-16-17-42(57)50-45(40)59/h6-15,33,37,40-41H,4-5,16-30H2,1-3H3,(H,49,58)(H,50,57,59)/t37-,40?,41+/m1/s1
InChIKeyPUFMSQUBGMXALB-PAJQTIGDSA-N
XLogP4.00
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.04
LogP ≤ 54.00
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide (CID 154675437) is N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCNC(=O)C4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?
The InChIKey is PUFMSQUBGMXALB-PAJQTIGDSA-N. The full InChI is InChI=1S/C47H59FN8O5/c1-31-8-6-10-38(48)36(31)28-53-29-37(41(30-53)51(2)3)32-12-14-34(15-13-32)54-26-24-52(25-27-54)21-5-4-20-49-44(58)33-18-22-55(23-19-33)39-11-7-9-35-43(39)47(61)56(46(35)60)40-16-17-42(57)50-45(40)59/h6-15,33,37,40-41H,4-5,16-30H2,1-3H3,(H,49,58)(H,50,57,59)/t37-,40?,41+/m1/s1.
What are the key properties of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?
N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154675437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).