1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C179H163FN60O17 — CID 159058613

IUPAC1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESC#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(N2C[C@@H]3C(c4noc(Cn5cnc6cncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7c(cnn7C)c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ccncc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C23H22N8O2.3C23H20N8O2.C23H22N6O2.C22H18FN7O2.C22H21N9O2.C20H20N6O3/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-13-4-3-5-15(6-13)28-9-16-17(10-28)21(16)22-26-19(31-27-22)11-29-12-25-18-8-24-7-14(2)20(18)23(29)30;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2;1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18/h3-7,11-12,15-16,19H,8-10H2,1-2H3;2-7,11-12,16-17,19H,8-10H2,1H3;2*2-7,11-12,15-16,19H,8-10H2,1H3;3-8,12,16-17,21H,9-11H2,1-2H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,14-15,18H,7-9H2,1-2H3;3-6,10-11,13,28H,7-9H2,1-2H3/t15-,16+,19?;16-,17+,19?;2*15-,16+,19?;16-,17+,21?;2*14-,15+,18?;
InChIKeyJYEHCUJHOZSJSK-FVOLTOJVSA-N
MW3445.67 g/mol
LogP14.93
Rot. Bonds32

About 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 159058613) has the molecular formula C179H163FN60O17 and a molecular weight of 3445.67 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID159058613
Molecular FormulaC179H163FN60O17
Molecular Weight3445.67 g/mol
Exact Mass3443.37
IUPAC Name1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESC#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(N2C[C@@H]3C(c4noc(Cn5cnc6cncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7c(cnn7C)c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ccncc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C23H22N8O2.3C23H20N8O2.C23H22N6O2.C22H18FN7O2.C22H21N9O2.C20H20N6O3/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-13-4-3-5-15(6-13)28-9-16-17(10-28)21(16)22-26-19(31-27-22)11-29-12-25-18-8-24-7-14(2)20(18)23(29)30;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2;1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18/h3-7,11-12,15-16,19H,8-10H2,1-2H3;2-7,11-12,16-17,19H,8-10H2,1H3;2*2-7,11-12,15-16,19H,8-10H2,1H3;3-8,12,16-17,21H,9-11H2,1-2H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,14-15,18H,7-9H2,1-2H3;3-6,10-11,13,28H,7-9H2,1-2H3/t15-,16+,19?;16-,17+,19?;2*15-,16+,19?;16-,17+,21?;2*14-,15+,18?;
InChIKeyJYEHCUJHOZSJSK-FVOLTOJVSA-N
XLogP14.93
TPSA832.44 Ų
H-Bond Donors1
H-Bond Acceptors77
Rotatable Bonds32
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003445.67
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1077

Analyze 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 159058613) is 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is C#Cc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1F.Cc1ccc(C2(O)CC(c3noc(Cn4cnc5ncn(C)c5c4=O)n3)C2)cc1.Cc1cccc(N2C[C@@H]3C(c4noc(Cn5cnc6cncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7c(cnn7C)c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ccncc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc7ncccc7c6)C[C@@H]45)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cnc7ccccc7c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is JYEHCUJHOZSJSK-FVOLTOJVSA-N. The full InChI is InChI=1S/C23H22N8O2.3C23H20N8O2.C23H22N6O2.C22H18FN7O2.C22H21N9O2.C20H20N6O3/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-4-5-17-13(7-14)3-2-6-24-17;1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)14-6-13-4-2-3-5-17(13)24-7-14;1-13-4-3-5-15(6-13)28-9-16-17(10-28)21(16)22-26-19(31-27-22)11-29-12-25-18-8-24-7-14(2)20(18)23(29)30;1-3-12-4-5-13(6-16(12)23)29-7-14-15(8-29)18(14)20-26-17(32-27-20)9-30-11-25-21-19(22(30)31)28(2)10-24-21;1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2;1-12-3-5-14(6-4-12)20(28)7-13(8-20)17-23-15(29-24-17)9-26-11-22-18-16(19(26)27)25(2)10-21-18/h3-7,11-12,15-16,19H,8-10H2,1-2H3;2-7,11-12,16-17,19H,8-10H2,1H3;2*2-7,11-12,15-16,19H,8-10H2,1H3;3-8,12,16-17,21H,9-11H2,1-2H3;1,4-6,10-11,14-15,18H,7-9H2,2H3;3-6,10-11,14-15,18H,7-9H2,1-2H3;3-6,10-11,13,28H,7-9H2,1-2H3/t15-,16+,19?;16-,17+,19?;2*15-,16+,19?;16-,17+,21?;2*14-,15+,18?;.
What are the key properties of 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 3445.67 g/mol, XLogP of 14.93, 32 rotatable bonds, 1 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-(4-ethynyl-3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[3-hydroxy-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1R,5S)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1S,5R)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1S,5R)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-quinolin-6-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 159058613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).