3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide

C46H39F2N5O11 — CID 158137538

IUPAC3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide
SMILESCOc1cccc(C(=O)C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.O=C1CCC(N2Cc3cc(CCC(=O)C(=O)c4ccc(F)c(F)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18F2N2O5.C23H21N3O6/c24-16-5-3-13(10-17(16)25)21(30)19(28)7-2-12-1-4-15-14(9-12)11-27(23(15)32)18-6-8-20(29)26-22(18)31;1-32-15-6-2-4-13(10-15)20(28)22(30)24-11-14-5-3-7-16-17(14)12-26(23(16)31)18-8-9-19(27)25-21(18)29/h1,3-5,9-10,18H,2,6-8,11H2,(H,26,29,31);2-7,10,18H,8-9,11-12H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyFTNLTWIFSFBSTO-UHFFFAOYSA-N
MW875.84 g/mol
LogP3.07
Rot. Bonds12

About 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide

3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide (PubChem CID 158137538) has the molecular formula C46H39F2N5O11 and a molecular weight of 875.84 g/mol. Its IUPAC name is 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide
PubChem CID158137538
Molecular FormulaC46H39F2N5O11
Molecular Weight875.84 g/mol
Exact Mass875.26
IUPAC Name3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide
SMILESCOc1cccc(C(=O)C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.O=C1CCC(N2Cc3cc(CCC(=O)C(=O)c4ccc(F)c(F)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18F2N2O5.C23H21N3O6/c24-16-5-3-13(10-17(16)25)21(30)19(28)7-2-12-1-4-15-14(9-12)11-27(23(15)32)18-6-8-20(29)26-22(18)31;1-32-15-6-2-4-13(10-15)20(28)22(30)24-11-14-5-3-7-16-17(14)12-26(23(16)31)18-8-9-19(27)25-21(18)29/h1,3-5,9-10,18H,2,6-8,11H2,(H,26,29,31);2-7,10,18H,8-9,11-12H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyFTNLTWIFSFBSTO-UHFFFAOYSA-N
XLogP3.07
TPSA222.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.84
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide with MolForge

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Related Compounds

3-[3-oxo-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519698
3-[6-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519800
3-[6-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519826
3-[6-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519827
3-[3-oxo-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 139473993
3-[6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154680665
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 176511243
Ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
CID 20588779
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24788913
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038
N-[2-(3-methyl-2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-4-trifluoromethoxy-benzamide
CID 44476534
N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 44539602

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide (CID 158137538) is 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide is COc1cccc(C(=O)C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.O=C1CCC(N2Cc3cc(CCC(=O)C(=O)c4ccc(F)c(F)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide?
The InChIKey is FTNLTWIFSFBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O5.C23H21N3O6/c24-16-5-3-13(10-17(16)25)21(30)19(28)7-2-12-1-4-15-14(9-12)11-27(23(15)32)18-6-8-20(29)26-22(18)31;1-32-15-6-2-4-13(10-15)20(28)22(30)24-11-14-5-3-7-16-17(14)12-26(23(16)31)18-8-9-19(27)25-21(18)29/h1,3-5,9-10,18H,2,6-8,11H2,(H,26,29,31);2-7,10,18H,8-9,11-12H2,1H3,(H,24,30)(H,25,27,29).
What are the key properties of 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide?
3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide has a molecular weight of 875.84 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3,4-difluorophenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-(3-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 158137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).