4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H62F2N10O6 — CID 154690192

IUPAC4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CCN4CCC(COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C48H62F2N10O6/c1-29(61)58-20-14-38(37(27-58)45(52)59-15-4-5-31-23-35(32(25-51)26-53-2)36(44(49)50)24-40(31)59)54-33-12-18-57(19-13-33)22-21-56-16-10-30(11-17-56)28-66-41-7-3-6-34-43(41)48(65)60(47(34)64)39-8-9-42(62)55-46(39)63/h3,6-7,23-26,30,33,39,44-45,54H,4-5,8-22,27-28,51-52H2,1-2H3,(H,55,62,63)/b32-25+,53-26+
InChIKeyDIZAVPSSDSZXHN-RTRAEUCFSA-N
MW913.08 g/mol
LogP3.41
Rot. Bonds14

About 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154690192) has the molecular formula C48H62F2N10O6 and a molecular weight of 913.08 g/mol. Its IUPAC name is 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID154690192
Molecular FormulaC48H62F2N10O6
Molecular Weight913.08 g/mol
Exact Mass912.48
IUPAC Name4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CCN4CCC(COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C48H62F2N10O6/c1-29(61)58-20-14-38(37(27-58)45(52)59-15-4-5-31-23-35(32(25-51)26-53-2)36(44(49)50)24-40(31)59)54-33-12-18-57(19-13-33)22-21-56-16-10-30(11-17-56)28-66-41-7-3-6-34-43(41)48(65)60(47(34)64)39-8-9-42(62)55-46(39)63/h3,6-7,23-26,30,33,39,44-45,54H,4-5,8-22,27-28,51-52H2,1-2H3,(H,55,62,63)/b32-25+,53-26+
InChIKeyDIZAVPSSDSZXHN-RTRAEUCFSA-N
XLogP3.41
TPSA199.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 156350884
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
N-[5-[3-[[4-[2-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 172444577

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154690192) is 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(CCN4CCC(COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DIZAVPSSDSZXHN-RTRAEUCFSA-N. The full InChI is InChI=1S/C48H62F2N10O6/c1-29(61)58-20-14-38(37(27-58)45(52)59-15-4-5-31-23-35(32(25-51)26-53-2)36(44(49)50)24-40(31)59)54-33-12-18-57(19-13-33)22-21-56-16-10-30(11-17-56)28-66-41-7-3-6-34-43(41)48(65)60(47(34)64)39-8-9-42(62)55-46(39)63/h3,6-7,23-26,30,33,39,44-45,54H,4-5,8-22,27-28,51-52H2,1-2H3,(H,55,62,63)/b32-25+,53-26+.
What are the key properties of 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 913.08 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[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]ethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154690192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).