1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C172H156N56O16 — CID 159058812

IUPAC1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1cccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1cccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6cnc(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6ncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc7c(c6)N=CC7)C[C@H]54)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccc7c(c6)N=CC7)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/2C23H19N7O2.2C22H20N6O2.2C21H19N7O2.2C20H20N8O2/c2*1-29-10-25-22-20(29)23(31)30(11-26-22)9-18-27-21(28-32-18)19-15-6-14(7-16(15)19)13-3-2-12-4-5-24-17(12)8-13;2*1-12-4-3-5-13(6-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;2*1-11-3-4-15(22-7-11)12-5-13-14(6-12)17(13)19-25-16(30-26-19)8-28-10-24-20-18(21(28)29)27(2)9-23-20;1-11-3-4-21-15(5-11)26-6-13-14(7-26)17(13)19-24-16(30-25-19)8-27-10-23-28-9-22-12(2)18(28)20(27)29;1-11-3-4-21-15(5-11)26-7-13-14(8-26)17(13)19-24-16(30-25-19)9-27-10-23-28-18(20(27)29)12(2)6-22-28/h2*2-3,5-6,8,10-11,15-16,19H,4,7,9H2,1H3;2*3-7,10-11,15-16,18H,8-9H2,1-2H3;2*3-5,7,9-10,13-14,17H,6,8H2,1-2H3;3-5,9-10,13-14,17H,6-8H2,1-2H3;3-6,10,13-14,17H,7-9H2,1-2H3/t2*15-,16+,19+;2*15-,16+,18+;2*13-,14+,17+;2*13-,14+,17?/m101010../s1
InChIKeyJYEVFLRCAXPJFA-QTBZDUFJSA-N
MW3263.52 g/mol
LogP17.18
Rot. Bonds32

About 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 159058812) has the molecular formula C172H156N56O16 and a molecular weight of 3263.52 g/mol. Its IUPAC name is 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID159058812
Molecular FormulaC172H156N56O16
Molecular Weight3263.52 g/mol
Exact Mass3261.31
IUPAC Name1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1cccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1cccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6cnc(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6ncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc7c(c6)N=CC7)C[C@H]54)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccc7c(c6)N=CC7)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/2C23H19N7O2.2C22H20N6O2.2C21H19N7O2.2C20H20N8O2/c2*1-29-10-25-22-20(29)23(31)30(11-26-22)9-18-27-21(28-32-18)19-15-6-14(7-16(15)19)13-3-2-12-4-5-24-17(12)8-13;2*1-12-4-3-5-13(6-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;2*1-11-3-4-15(22-7-11)12-5-13-14(6-12)17(13)19-25-16(30-26-19)8-28-10-24-20-18(21(28)29)27(2)9-23-20;1-11-3-4-21-15(5-11)26-6-13-14(7-26)17(13)19-24-16(30-25-19)8-27-10-23-28-9-22-12(2)18(28)20(27)29;1-11-3-4-21-15(5-11)26-7-13-14(8-26)17(13)19-24-16(30-25-19)9-27-10-23-28-18(20(27)29)12(2)6-22-28/h2*2-3,5-6,8,10-11,15-16,19H,4,7,9H2,1H3;2*3-7,10-11,15-16,18H,8-9H2,1-2H3;2*3-5,7,9-10,13-14,17H,6,8H2,1-2H3;3-5,9-10,13-14,17H,6-8H2,1-2H3;3-6,10,13-14,17H,7-9H2,1-2H3/t2*15-,16+,19+;2*15-,16+,18+;2*13-,14+,17+;2*13-,14+,17?/m101010../s1
InChIKeyJYEVFLRCAXPJFA-QTBZDUFJSA-N
XLogP17.18
TPSA814.76 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds32
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003263.52
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

Analyze 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-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-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 159058812) is 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.Cc1cccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1cccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6cnc(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5cnn6ncc(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc7c(c6)N=CC7)C[C@H]54)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccc7c(c6)N=CC7)C[C@@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is JYEVFLRCAXPJFA-QTBZDUFJSA-N. The full InChI is InChI=1S/2C23H19N7O2.2C22H20N6O2.2C21H19N7O2.2C20H20N8O2/c2*1-29-10-25-22-20(29)23(31)30(11-26-22)9-18-27-21(28-32-18)19-15-6-14(7-16(15)19)13-3-2-12-4-5-24-17(12)8-13;2*1-12-4-3-5-13(6-12)14-7-15-16(8-14)18(15)20-25-17(30-26-20)9-28-11-24-21-19(22(28)29)27(2)10-23-21;2*1-11-3-4-15(22-7-11)12-5-13-14(6-12)17(13)19-25-16(30-26-19)8-28-10-24-20-18(21(28)29)27(2)9-23-20;1-11-3-4-21-15(5-11)26-6-13-14(7-26)17(13)19-24-16(30-25-19)8-27-10-23-28-9-22-12(2)18(28)20(27)29;1-11-3-4-21-15(5-11)26-7-13-14(8-26)17(13)19-24-16(30-25-19)9-27-10-23-28-18(20(27)29)12(2)6-22-28/h2*2-3,5-6,8,10-11,15-16,19H,4,7,9H2,1H3;2*3-7,10-11,15-16,18H,8-9H2,1-2H3;2*3-5,7,9-10,13-14,17H,6,8H2,1-2H3;3-5,9-10,13-14,17H,6-8H2,1-2H3;3-6,10,13-14,17H,7-9H2,1-2H3/t2*15-,16+,19+;2*15-,16+,18+;2*13-,14+,17+;2*13-,14+,17?/m101010../s1.
What are the key properties of 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 3263.52 g/mol, XLogP of 17.18, 32 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5R,6S)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(1S,5S,6R)-3-(3H-indol-6-yl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;7-methyl-1-[[3-[(1R,5R,6S)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1S,5S,6R)-3-(5-methyl-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 159058812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).