6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C176H186F5N23O6 — CID 160990171

IUPAC6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCc1cccc(F)c1CN1CC[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)C1.Cc1cc(C2=NCc3cc4c(cc32)CN(C(C)C2CCCCC2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1.Cc1cc(F)cc(CN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.Cc1cccc(CCN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.[2H]c1c([2H])c(C([2H])([2H])N2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c([2H])c([2H])c1C
InChIInChI=1S/C31H34N4O.C30H29F3N4O.2C30H31FN4O.C30H32N4O.C25H29N3O/c1-21-5-3-6-23(13-21)9-12-34-11-4-7-28(20-34)35-19-27-16-29-26(15-25(27)17-30(35)36)18-33-31(29)24-8-10-32-22(2)14-24;1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33;1-19-8-21(11-26(31)9-19)16-34-7-3-4-27(18-34)35-17-25-13-28-24(12-23(25)14-29(35)36)15-33-30(28)22-5-6-32-20(2)10-22;1-3-20-5-4-6-28(31)27(20)18-34-10-8-25(17-34)35-16-24-13-26-23(12-22(24)14-29(35)36)15-33-30(26)21-7-9-32-19(2)11-21;1-20-5-7-22(8-6-20)17-33-11-3-4-27(19-33)34-18-26-14-28-25(13-24(26)15-29(34)35)16-32-30(28)23-9-10-31-21(2)12-23;1-16-10-19(8-9-26-16)25-23-12-22-15-28(17(2)18-6-4-3-5-7-18)24(29)13-20(22)11-21(23)14-27-25/h3,5-6,8,10,13-16,28H,4,7,9,11-12,17-20H2,1-2H3;2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3;5-6,8-13,27H,3-4,7,14-18H2,1-2H3;4-7,9,11-13,25H,3,8,10,14-18H2,1-2H3;5-10,12-14,27H,3-4,11,15-19H2,1-2H3;8-12,17-18H,3-7,13-15H2,1-2H3/t28-;25-;27-;25-;27-;/m11111./s1/i;;;;5D,6D,7D,8D,17D2;
InChIKeyTUNAZGZOEBIAGW-RUGOFRLKSA-N
MW2820.61 g/mol
LogP28.48
Rot. Bonds25

About 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 160990171) has the molecular formula C176H186F5N23O6 and a molecular weight of 2820.61 g/mol. Its IUPAC name is 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID160990171
Molecular FormulaC176H186F5N23O6
Molecular Weight2820.61 g/mol
Exact Mass2818.53
IUPAC Name6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCCc1cccc(F)c1CN1CC[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)C1.Cc1cc(C2=NCc3cc4c(cc32)CN(C(C)C2CCCCC2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1.Cc1cc(F)cc(CN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.Cc1cccc(CCN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.[2H]c1c([2H])c(C([2H])([2H])N2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c([2H])c([2H])c1C
InChIInChI=1S/C31H34N4O.C30H29F3N4O.2C30H31FN4O.C30H32N4O.C25H29N3O/c1-21-5-3-6-23(13-21)9-12-34-11-4-7-28(20-34)35-19-27-16-29-26(15-25(27)17-30(35)36)18-33-31(29)24-8-10-32-22(2)14-24;1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33;1-19-8-21(11-26(31)9-19)16-34-7-3-4-27(18-34)35-17-25-13-28-24(12-23(25)14-29(35)36)15-33-30(28)22-5-6-32-20(2)10-22;1-3-20-5-4-6-28(31)27(20)18-34-10-8-25(17-34)35-16-24-13-26-23(12-22(24)14-29(35)36)15-33-30(26)21-7-9-32-19(2)11-21;1-20-5-7-22(8-6-20)17-33-11-3-4-27(19-33)34-18-26-14-28-25(13-24(26)15-29(34)35)16-32-30(28)23-9-10-31-21(2)12-23;1-16-10-19(8-9-26-16)25-23-12-22-15-28(17(2)18-6-4-3-5-7-18)24(29)13-20(22)11-21(23)14-27-25/h3,5-6,8,10,13-16,28H,4,7,9,11-12,17-20H2,1-2H3;2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3;5-6,8-13,27H,3-4,7,14-18H2,1-2H3;4-7,9,11-13,25H,3,8,10,14-18H2,1-2H3;5-10,12-14,27H,3-4,11,15-19H2,1-2H3;8-12,17-18H,3-7,13-15H2,1-2H3/t28-;25-;27-;25-;27-;/m11111./s1/i;;;;5D,6D,7D,8D,17D2;
InChIKeyTUNAZGZOEBIAGW-RUGOFRLKSA-N
XLogP28.48
TPSA289.56 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002820.61
LogP ≤ 528.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

6,13-Bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71458562
[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
CID 91381245
6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146764143
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
3-(2-methyl-4-pyridinyl)-6-[(3S,4R)-4-phenyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147121604
6-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147537557
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147542895
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148021654
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148056734
6-[1-(cyclopentylmethyl)-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148144791
6-[(3R)-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148162675
6-[(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148198155

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 160990171) is 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is CCc1cccc(F)c1CN1CC[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)C1.Cc1cc(C2=NCc3cc4c(cc32)CN(C(C)C2CCCCC2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1.Cc1cc(F)cc(CN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.Cc1cccc(CCN2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c1.[2H]c1c([2H])c(C([2H])([2H])N2CCC[C@@H](N3Cc4cc5c(cc4CC3=O)CN=C5c3ccnc(C)c3)C2)c([2H])c([2H])c1C.
What is the InChIKey of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is TUNAZGZOEBIAGW-RUGOFRLKSA-N. The full InChI is InChI=1S/C31H34N4O.C30H29F3N4O.2C30H31FN4O.C30H32N4O.C25H29N3O/c1-21-5-3-6-23(13-21)9-12-34-11-4-7-28(20-34)35-19-27-16-29-26(15-25(27)17-30(35)36)18-33-31(29)24-8-10-32-22(2)14-24;1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33;1-19-8-21(11-26(31)9-19)16-34-7-3-4-27(18-34)35-17-25-13-28-24(12-23(25)14-29(35)36)15-33-30(28)22-5-6-32-20(2)10-22;1-3-20-5-4-6-28(31)27(20)18-34-10-8-25(17-34)35-16-24-13-26-23(12-22(24)14-29(35)36)15-33-30(26)21-7-9-32-19(2)11-21;1-20-5-7-22(8-6-20)17-33-11-3-4-27(19-33)34-18-26-14-28-25(13-24(26)15-29(34)35)16-32-30(28)23-9-10-31-21(2)12-23;1-16-10-19(8-9-26-16)25-23-12-22-15-28(17(2)18-6-4-3-5-7-18)24(29)13-20(22)11-21(23)14-27-25/h3,5-6,8,10,13-16,28H,4,7,9,11-12,17-20H2,1-2H3;2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3;5-6,8-13,27H,3-4,7,14-18H2,1-2H3;4-7,9,11-13,25H,3,8,10,14-18H2,1-2H3;5-10,12-14,27H,3-4,11,15-19H2,1-2H3;8-12,17-18H,3-7,13-15H2,1-2H3/t28-;25-;27-;25-;27-;/m11111./s1/i;;;;5D,6D,7D,8D,17D2;.
What are the key properties of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 2820.61 g/mol, XLogP of 28.48, 25 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[dideuterio-(2,3,5,6-tetradeuterio-4-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(3-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[2-(3-methylphenyl)ethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 160990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).