[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

C46H61F2N11O6+2 — CID 154690073

IUPAC[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1CN(C(C)=O)CCC1NC1CCN(C(=O)CN3CC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)CCC2
InChIInChI=1S/C46H59F2N11O6/c1-26(60)57-16-12-35(34(24-57)43(50)58-13-4-5-28-17-32(29(19-49)21-51-2)33(42(47)48)18-38(28)58)53-30-10-14-56(15-11-30)40(62)25-55-22-27(23-55)20-52-36-7-3-6-31-41(36)46(65)59(45(31)64)37-8-9-39(61)54-44(37)63/h3,6-7,17-19,21,27,30,34-35,37,42-43,52-53H,4-5,8-16,20,22-25,49-50H2,1-2H3,(H,54,61,63)/p+2/b29-19+,51-21+
InChIKeyNPSBZFRAEBIHGS-UXIGHERISA-P
MW902.06 g/mol
LogP-0.71
Rot. Bonds13

About [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690073) has the molecular formula C46H61F2N11O6+2 and a molecular weight of 902.06 g/mol. Its IUPAC name is [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
PubChem CID154690073
Molecular FormulaC46H61F2N11O6+2
Molecular Weight902.06 g/mol
Exact Mass901.48
IUPAC Name[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1CN(C(C)=O)CCC1NC1CCN(C(=O)CN3CC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)CCC2
InChIInChI=1S/C46H59F2N11O6/c1-26(60)57-16-12-35(34(24-57)43(50)58-13-4-5-28-17-32(29(19-49)21-51-2)33(42(47)48)18-38(28)58)53-30-10-14-56(15-11-30)40(62)25-55-22-27(23-55)20-52-36-7-3-6-31-41(36)46(65)59(45(31)64)37-8-9-39(61)54-44(37)63/h3,6-7,17-19,21,27,30,34-35,37,42-43,52-53H,4-5,8-16,20,22-25,49-50H2,1-2H3,(H,54,61,63)/p+2/b29-19+,51-21+
InChIKeyNPSBZFRAEBIHGS-UXIGHERISA-P
XLogP-0.71
TPSA222.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.06
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium with MolForge

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Related Compounds

4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
4-[[2-(7-amino-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166426119
[3-[[4-[2-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-methylbenzoyl]-(2,6-dioxopiperidin-3-yl)-oxoazanium
CID 154690532
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442
3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 154690218
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexyl]-N-methylcarbamate
CID 146599147
4-[3-[1-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167386072
tert-butyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146598983
2-(2,6-dioxopiperidin-3-yl)-4-[[3-oxo-3-(4-propylpiperazin-1-yl)propyl]amino]isoindole-1,3-dione
CID 149239463
4-[4-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167462616
4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 146014469
4-[6-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167386207

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The IUPAC name of [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690073) is [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.
What is the SMILES notation for [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The canonical SMILES for [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1CN(C(C)=O)CCC1NC1CCN(C(=O)CN3CC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)CCC2.
What is the InChIKey of [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The InChIKey is NPSBZFRAEBIHGS-UXIGHERISA-P. The full InChI is InChI=1S/C46H59F2N11O6/c1-26(60)57-16-12-35(34(24-57)43(50)58-13-4-5-28-17-32(29(19-49)21-51-2)33(42(47)48)18-38(28)58)53-30-10-14-56(15-11-30)40(62)25-55-22-27(23-55)20-52-36-7-3-6-31-41(36)46(65)59(45(31)64)37-8-9-39(61)54-44(37)63/h3,6-7,17-19,21,27,30,34-35,37,42-43,52-53H,4-5,8-16,20,22-25,49-50H2,1-2H3,(H,54,61,63)/p+2/b29-19+,51-21+.
What are the key properties of [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
[(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 902.06 g/mol, XLogP of -0.71, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[[1-acetyl-4-[[1-[2-[3-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]azetidin-1-yl]acetyl]piperidin-4-yl]amino]piperidin-3-yl]-azaniumylmethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).