6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide

C51H64FN5O10S — CID 167117521

IUPAC6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCN4CCC(N5CCC(c6cc7c(cc6F)C(=O)N(C(CCC(C)=O)C(C)=O)C7)CC5)CC4)c3C2=O)ccc1OC
InChIInChI=1S/C51H64FN5O10S/c1-6-67-46-28-35(15-17-45(46)66-4)44(31-68(5,64)65)57-50(62)38-11-10-12-42(48(38)51(57)63)53-47(60)13-8-7-9-22-54-23-20-37(21-24-54)55-25-18-34(19-26-55)39-27-36-30-56(49(61)40(36)29-41(39)52)43(33(3)59)16-14-32(2)58/h10-12,15,17,27-29,34,37,43-44H,6-9,13-14,16,18-26,30-31H2,1-5H3,(H,53,60)/t43?,44-/m1/s1
InChIKeyVQBISQJCZNUOLI-JXDVSCHGSA-N
MW958.16 g/mol
LogP6.74
Rot. Bonds21

About 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide

6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide (PubChem CID 167117521) has the molecular formula C51H64FN5O10S and a molecular weight of 958.16 g/mol. Its IUPAC name is 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide.

Molecular Properties

Compound Name6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
PubChem CID167117521
Molecular FormulaC51H64FN5O10S
Molecular Weight958.16 g/mol
Exact Mass957.44
IUPAC Name6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCN4CCC(N5CCC(c6cc7c(cc6F)C(=O)N(C(CCC(C)=O)C(C)=O)C7)CC5)CC4)c3C2=O)ccc1OC
InChIInChI=1S/C51H64FN5O10S/c1-6-67-46-28-35(15-17-45(46)66-4)44(31-68(5,64)65)57-50(62)38-11-10-12-42(48(38)51(57)63)53-47(60)13-8-7-9-22-54-23-20-37(21-24-54)55-25-18-34(19-26-55)39-27-36-30-56(49(61)40(36)29-41(39)52)43(33(3)59)16-14-32(2)58/h10-12,15,17,27-29,34,37,43-44H,6-9,13-14,16,18-26,30-31H2,1-5H3,(H,53,60)/t43?,44-/m1/s1
InChIKeyVQBISQJCZNUOLI-JXDVSCHGSA-N
XLogP6.74
TPSA180.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.16
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?
The IUPAC name of 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide (CID 167117521) is 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide.
What is the SMILES notation for 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?
The canonical SMILES for 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCCCCN4CCC(N5CCC(c6cc7c(cc6F)C(=O)N(C(CCC(C)=O)C(C)=O)C7)CC5)CC4)c3C2=O)ccc1OC.
What is the InChIKey of 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?
The InChIKey is VQBISQJCZNUOLI-JXDVSCHGSA-N. The full InChI is InChI=1S/C51H64FN5O10S/c1-6-67-46-28-35(15-17-45(46)66-4)44(31-68(5,64)65)57-50(62)38-11-10-12-42(48(38)51(57)63)53-47(60)13-8-7-9-22-54-23-20-37(21-24-54)55-25-18-34(19-26-55)39-27-36-30-56(49(61)40(36)29-41(39)52)43(33(3)59)16-14-32(2)58/h10-12,15,17,27-29,34,37,43-44H,6-9,13-14,16,18-26,30-31H2,1-5H3,(H,53,60)/t43?,44-/m1/s1.
What are the key properties of 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide?
6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide has a molecular weight of 958.16 g/mol, XLogP of 6.74, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(2,6-dioxoheptan-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide is sourced from PubChem (CID 167117521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).