4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one

C183H195N27O28 — CID 158597017

IUPAC4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4cc(C)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C(C)C)CC5)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)on4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C[N+]5([O-])CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=C)NC3=O)C4=O)cc1)CC2
InChIInChI=1S/2C32H30N4O3.C27H34N4O4.C25H28N4O5.C25H28N4O4.C23H26N4O5.C19H19N3O4/c1-21-6-13-29(31(37)34-21)36-19-28-27(32(36)38)4-3-5-30(28)39-20-23-9-7-22(8-10-23)17-35-15-14-24-11-12-26(33-2)16-25(24)18-35;1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25;1-17(2)19-9-11-30(12-10-19)14-20-13-21(35-29-20)16-34-25-6-4-5-22-23(25)15-31(27(22)33)24-8-7-18(3)28-26(24)32;1-17-5-8-22(24(30)27-17)28-14-21-20(25(28)31)3-2-4-23(21)34-16-19-7-6-18(13-26-19)15-29(32)9-11-33-12-10-29;1-17-5-8-22(24(30)27-17)29-15-21-20(25(29)31)3-2-4-23(21)33-16-19-7-6-18(13-26-19)14-28-9-11-32-12-10-28;1-15-5-6-20(22(28)24-15)27-13-19-18(23(27)29)3-2-4-21(19)31-14-16-11-17(32-25-16)12-26-7-9-30-10-8-26;1-11-6-7-16(18(23)20-11)22-9-15-14(19(22)24)4-3-5-17(15)25-10-13-8-12(2)21-26-13/h3-5,7-12,16,29H,1,6,13-15,17-20H2,(H,34,37);3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37);4-6,13,17,19,24H,3,7-12,14-16H2,1-2H3,(H,28,32);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,11,20H,1,5-10,12-14H2,(H,24,28);3-5,8,16H,1,6-7,9-10H2,2H3,(H,20,23)/t29-;;;;;;/m0....../s1
InChIKeyHVDUFTYLJDUBTF-KFLYQUJZSA-N
MW3220.73 g/mol
LogP22.86
Rot. Bonds42

About 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one

4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one (PubChem CID 158597017) has the molecular formula C183H195N27O28 and a molecular weight of 3220.73 g/mol. Its IUPAC name is 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
PubChem CID158597017
Molecular FormulaC183H195N27O28
Molecular Weight3220.73 g/mol
Exact Mass3218.47
IUPAC Name4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4cc(C)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C(C)C)CC5)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)on4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C[N+]5([O-])CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=C)NC3=O)C4=O)cc1)CC2
InChIInChI=1S/2C32H30N4O3.C27H34N4O4.C25H28N4O5.C25H28N4O4.C23H26N4O5.C19H19N3O4/c1-21-6-13-29(31(37)34-21)36-19-28-27(32(36)38)4-3-5-30(28)39-20-23-9-7-22(8-10-23)17-35-15-14-24-11-12-26(33-2)16-25(24)18-35;1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25;1-17(2)19-9-11-30(12-10-19)14-20-13-21(35-29-20)16-34-25-6-4-5-22-23(25)15-31(27(22)33)24-8-7-18(3)28-26(24)32;1-17-5-8-22(24(30)27-17)28-14-21-20(25(28)31)3-2-4-23(21)34-16-19-7-6-18(13-26-19)15-29(32)9-11-33-12-10-29;1-17-5-8-22(24(30)27-17)29-15-21-20(25(29)31)3-2-4-23(21)33-16-19-7-6-18(13-26-19)14-28-9-11-32-12-10-28;1-15-5-6-20(22(28)24-15)27-13-19-18(23(27)29)3-2-4-21(19)31-14-16-11-17(32-25-16)12-26-7-9-30-10-8-26;1-11-6-7-16(18(23)20-11)22-9-15-14(19(22)24)4-3-5-17(15)25-10-13-8-12(2)21-26-13/h3-5,7-12,16,29H,1,6,13-15,17-20H2,(H,34,37);3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37);4-6,13,17,19,24H,3,7-12,14-16H2,1-2H3,(H,28,32);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,11,20H,1,5-10,12-14H2,(H,24,28);3-5,8,16H,1,6-7,9-10H2,2H3,(H,20,23)/t29-;;;;;;/m0....../s1
InChIKeyHVDUFTYLJDUBTF-KFLYQUJZSA-N
XLogP22.86
TPSA600.24 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003220.73
LogP ≤ 522.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 121427811
4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[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]cyclohexane-1,3-dione
CID 157235956
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
4-[7-[[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[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]cyclohexane-1,3-dione
CID 157610600
4-[7-[[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157640109
(4R)-4-[(1R)-1-[7-(3-methylbenzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(3-methylbenzimidazol-5-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;2-[[7-(3-methylimidazo[4,5-b]pyridin-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;2-[[7-[4-[1-(4-methylpiperazin-1-yl)ethenyl]phenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 157750123
4-[6-[2-[2-(3-Aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]acetic acid;4-[6-[2-[2-[7-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-5-oxoheptoxy]ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methane;2,2,2-trifluoroacetic acid
CID 157811916
4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[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]cyclohexane-1,3-dione
CID 158115808
2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione;4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
CID 158234626
formic acid;4-[7-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
CID 158660308
formic acid;4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 158861800
4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]acetic acid;3-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]propanamide;methane;2,2,2-trifluoroacetic acid
CID 159038589

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one (CID 158597017) is 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4cc(C)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C(C)C)CC5)no4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)on4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C[N+]5([O-])CCOCC5)cn4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(Cn5cc(-c6ccccc6)nc5C)cc4)cccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=C)NC3=O)C4=O)cc1)CC2.
What is the InChIKey of 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is HVDUFTYLJDUBTF-KFLYQUJZSA-N. The full InChI is InChI=1S/2C32H30N4O3.C27H34N4O4.C25H28N4O5.C25H28N4O4.C23H26N4O5.C19H19N3O4/c1-21-6-13-29(31(37)34-21)36-19-28-27(32(36)38)4-3-5-30(28)39-20-23-9-7-22(8-10-23)17-35-15-14-24-11-12-26(33-2)16-25(24)18-35;1-21-11-16-29(31(37)33-21)36-18-27-26(32(36)38)9-6-10-30(27)39-20-24-14-12-23(13-15-24)17-35-19-28(34-22(35)2)25-7-4-3-5-8-25;1-17(2)19-9-11-30(12-10-19)14-20-13-21(35-29-20)16-34-25-6-4-5-22-23(25)15-31(27(22)33)24-8-7-18(3)28-26(24)32;1-17-5-8-22(24(30)27-17)28-14-21-20(25(28)31)3-2-4-23(21)34-16-19-7-6-18(13-26-19)15-29(32)9-11-33-12-10-29;1-17-5-8-22(24(30)27-17)29-15-21-20(25(29)31)3-2-4-23(21)33-16-19-7-6-18(13-26-19)14-28-9-11-32-12-10-28;1-15-5-6-20(22(28)24-15)27-13-19-18(23(27)29)3-2-4-21(19)31-14-16-11-17(32-25-16)12-26-7-9-30-10-8-26;1-11-6-7-16(18(23)20-11)22-9-15-14(19(22)24)4-3-5-17(15)25-10-13-8-12(2)21-26-13/h3-5,7-12,16,29H,1,6,13-15,17-20H2,(H,34,37);3-10,12-15,19,29H,1,11,16-18,20H2,2H3,(H,33,37);4-6,13,17,19,24H,3,7-12,14-16H2,1-2H3,(H,28,32);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,6-7,13,22H,1,5,8-12,14-16H2,(H,27,30);2-4,11,20H,1,5-10,12-14H2,(H,24,28);3-5,8,16H,1,6-7,9-10H2,2H3,(H,20,23)/t29-;;;;;;/m0....../s1.
What are the key properties of 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 3220.73 g/mol, XLogP of 22.86, 42 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-2-pyridinyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 158597017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).