[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

C50H60F2N9O5+ — CID 154690047

IUPAC[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-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(C1C3=C(CCN(C(C)=O)C3)N(C3CCN(CCc4ccc(COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)N1C)CCC2
InChIInChI=1S/C50H59F2N9O5/c1-31(62)58-23-18-42-41(28-58)49(59-19-5-6-34-24-38(35(26-53)27-54-2)39(47(51)52)25-44(34)59)56(3)61(42)36-16-21-57(22-17-36)20-15-32-9-11-33(12-10-32)30-66-45-8-4-7-37-40(45)29-60(50(37)65)43-13-14-46(63)55-48(43)64/h4,7-12,24-27,36,43,47,49H,5-6,13-23,28-30,53H2,1-3H3,(H,55,63,64)/p+1/b35-26+,54-27+
InChIKeyNMANENIYECUDAU-UUTVZSMMSA-O
MW905.08 g/mol
LogP3.50
Rot. Bonds12

About [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690047) has the molecular formula C50H60F2N9O5+ and a molecular weight of 905.08 g/mol. Its IUPAC name is [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
PubChem CID154690047
Molecular FormulaC50H60F2N9O5+
Molecular Weight905.08 g/mol
Exact Mass904.47
IUPAC Name[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-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(C1C3=C(CCN(C(C)=O)C3)N(C3CCN(CCc4ccc(COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)N1C)CCC2
InChIInChI=1S/C50H59F2N9O5/c1-31(62)58-23-18-42-41(28-58)49(59-19-5-6-34-24-38(35(26-53)27-54-2)39(47(51)52)25-44(34)59)56(3)61(42)36-16-21-57(22-17-36)20-15-32-9-11-33(12-10-32)30-66-45-8-4-7-37-40(45)29-60(50(37)65)43-13-14-46(63)55-48(43)64/h4,7-12,24-27,36,43,47,49H,5-6,13-23,28-30,53H2,1-3H3,(H,55,63,64)/p+1/b35-26+,54-27+
InChIKeyNMANENIYECUDAU-UUTVZSMMSA-O
XLogP3.50
TPSA148.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500905.08
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

PROTAC EZH2 Degrader-1
CID 156351362
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166626866
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166627274
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166628582
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166630621
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166633240
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyundecyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166635900
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 166636099
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[7-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]benzamide
CID 166630742
5-[4-[[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]benzamide
CID 166631837
5-[4-[[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]-3-fluoro-5-methoxyphenyl]-N,7-dimethyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 154671834
3-[7-[[4-[[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]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154690067

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The IUPAC name of [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690047) is [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.
What is the SMILES notation for [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The canonical SMILES for [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-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(C1C3=C(CCN(C(C)=O)C3)N(C3CCN(CCc4ccc(COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)N1C)CCC2.
What is the InChIKey of [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The InChIKey is NMANENIYECUDAU-UUTVZSMMSA-O. The full InChI is InChI=1S/C50H59F2N9O5/c1-31(62)58-23-18-42-41(28-58)49(59-19-5-6-34-24-38(35(26-53)27-54-2)39(47(51)52)25-44(34)59)56(3)61(42)36-16-21-57(22-17-36)20-15-32-9-11-33(12-10-32)30-66-45-8-4-7-37-40(45)29-60(50(37)65)43-13-14-46(63)55-48(43)64/h4,7-12,24-27,36,43,47,49H,5-6,13-23,28-30,53H2,1-3H3,(H,55,63,64)/p+1/b35-26+,54-27+.
What are the key properties of [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
[(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 905.08 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[5-acetyl-1-[1-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).