4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride

C150H161ClF5N21O16 — CID 158249133

IUPAC4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccn6)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C33H33F2N3O3.C31H31N5O4.C30H32N6O3.C28H31F3N4O3.C28H33N3O3.ClH/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-21-8-13-26(30(38)33-21)36-18-25-24(31(36)39)5-4-6-27(25)40-20-23-11-9-22(10-12-23)17-34-15-16-35(29(37)19-34)28-7-2-3-14-32-28;1-21-6-11-26(28(37)33-21)36-19-25-24(29(36)38)4-2-5-27(25)39-20-23-9-7-22(8-10-23)18-34-14-16-35(17-15-34)30-31-12-3-13-32-30;1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31;1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2;/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-7,9-12,14,26H,1,8,13,15-20H2,(H,33,38);2-5,7-10,12-13,26H,1,6,11,14-20H2,(H,33,37);2-4,6-9,24H,1,5,10-18H2,(H,32,36);5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32);1H
InChIKeyPDPCHTMVCGZKDK-UHFFFAOYSA-N
MW2644.51 g/mol
LogP20.56
Rot. Bonds34

About 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride

4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride (PubChem CID 158249133) has the molecular formula C150H161ClF5N21O16 and a molecular weight of 2644.51 g/mol. Its IUPAC name is 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
PubChem CID158249133
Molecular FormulaC150H161ClF5N21O16
Molecular Weight2644.51 g/mol
Exact Mass2642.20
IUPAC Name4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccn6)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C33H33F2N3O3.C31H31N5O4.C30H32N6O3.C28H31F3N4O3.C28H33N3O3.ClH/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-21-8-13-26(30(38)33-21)36-18-25-24(31(36)39)5-4-6-27(25)40-20-23-11-9-22(10-12-23)17-34-15-16-35(29(37)19-34)28-7-2-3-14-32-28;1-21-6-11-26(28(37)33-21)36-19-25-24(29(36)38)4-2-5-27(25)39-20-23-9-7-22(8-10-23)18-34-14-16-35(17-15-34)30-31-12-3-13-32-30;1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31;1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2;/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-7,9-12,14,26H,1,8,13,15-20H2,(H,33,38);2-5,7-10,12-13,26H,1,6,11,14-20H2,(H,33,37);2-4,6-9,24H,1,5,10-18H2,(H,32,36);5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32);1H
InChIKeyPDPCHTMVCGZKDK-UHFFFAOYSA-N
XLogP20.56
TPSA374.86 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002644.51
LogP ≤ 520.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride with MolForge

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Related Compounds

N-[2-amino-1-[(2R)-4-[2-(2,6-dimethylphenyl)-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3-[4-[(3R)-4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
CID 87588875
4-[8-amino-3-[(3R,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 121463394
4-[8-amino-3-[(3S,9S,12R)-2-oxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-12-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 132167050
3-[7-[[4-[[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134240461
3-[7-[[4-[[4-[3-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]phenoxy]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134240464
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064
4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1,2-dimethylcyclobutane
CID 145113953
5-(3-Ethoxyphenyl)-3-(5-methyl-3-pyridinyl)-1,2,4-oxadiazole;4-[5-(3-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-amine;5-(3-ethoxyphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole;3-(3-methyl-4-pyridinyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(5-methyl-3-pyridinyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 157121213
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157230794
3-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157335861
3-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157406230
5-(3-Methoxy-4-methylphenyl)-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole;5-(3-methoxy-4-methylphenyl)-3-(5-methyl-3-pyridinyl)-1,2,4-oxadiazole;4-[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-amine;5-(3-methoxy-4-methylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole;3-(3-methyl-4-pyridinyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(5-methyl-3-pyridinyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine;5-[4-methyl-3-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole;5-(4-octylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 157417571

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride (CID 158249133) is 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccccn6)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl.
What is the InChIKey of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The InChIKey is PDPCHTMVCGZKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O3.C31H31N5O4.C30H32N6O3.C28H31F3N4O3.C28H33N3O3.ClH/c1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-21-8-13-26(30(38)33-21)36-18-25-24(31(36)39)5-4-6-27(25)40-20-23-11-9-22(10-12-23)17-34-15-16-35(29(37)19-34)28-7-2-3-14-32-28;1-21-6-11-26(28(37)33-21)36-19-25-24(29(36)38)4-2-5-27(25)39-20-23-9-7-22(8-10-23)18-34-14-16-35(17-15-34)30-31-12-3-13-32-30;1-19-5-10-24(26(36)32-19)35-16-23-22(27(35)37)3-2-4-25(23)38-17-21-8-6-20(7-9-21)15-33-11-13-34(14-12-33)18-28(29,30)31;1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2;/h2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-7,9-12,14,26H,1,8,13,15-20H2,(H,33,38);2-5,7-10,12-13,26H,1,6,11,14-20H2,(H,33,37);2-4,6-9,24H,1,5,10-18H2,(H,32,36);5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32);1H.
What are the key properties of 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride has a molecular weight of 2644.51 g/mol, XLogP of 20.56, 34 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 158249133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).