6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C171H172F6N28O11 — CID 157272646

IUPAC6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCOc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3OC)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3F)C2)C(=O)C4)cn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H28F2N4O.C29H30FN5O3.C29H30N4O.C28H27F2N5O2.C28H28FN5O2.C28H29N5O2/c1-18-10-19(7-8-32-18)29-24-12-22-15-35(28(36)13-20(22)11-21(24)14-33-29)23-4-3-9-34(16-23)17-25-26(30)5-2-6-27(25)31;1-37-26-7-3-6-25(30)24(26)17-34-8-4-5-22(16-34)35-15-20-10-23-19(9-18(20)11-27(35)36)12-31-28(23)21-13-32-29(38-2)33-14-21;1-20-12-22(9-10-30-20)29-27-14-25-18-33(28(34)15-23(25)13-24(27)16-31-29)26-8-5-11-32(19-26)17-21-6-3-2-4-7-21;1-37-28-32-12-20(13-33-28)27-22-9-19-14-35(26(36)10-17(19)8-18(22)11-31-27)21-4-3-7-34(15-21)16-23-24(29)5-2-6-25(23)30;1-36-28-31-13-22(14-32-28)27-24-10-21-16-34(26(35)11-19(21)9-20(24)12-30-27)23-6-4-8-33(17-23)15-18-5-2-3-7-25(18)29;1-35-28-30-14-23(15-31-28)27-25-11-22-17-33(26(34)12-20(22)10-21(25)13-29-27)24-8-5-9-32(18-24)16-19-6-3-2-4-7-19/h2,5-8,10-12,23H,3-4,9,13-17H2,1H3;3,6-7,9-10,13-14,22H,4-5,8,11-12,15-17H2,1-2H3;2-4,6-7,9-10,12-14,26H,5,8,11,15-19H2,1H3;2,5-6,8-9,12-13,21H,3-4,7,10-11,14-16H2,1H3;2-3,5,7,9-10,13-14,23H,4,6,8,11-12,15-17H2,1H3;2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16-18H2,1H3/t23-;22-;26-;21-;23-;24-/m111111/s1
InChIKeyAYSJIXXTLXVZAJ-GSJSQRLHSA-N
MW2909.43 g/mol
LogP22.97
Rot. Bonds29

About 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 157272646) has the molecular formula C171H172F6N28O11 and a molecular weight of 2909.43 g/mol. Its IUPAC name is 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID157272646
Molecular FormulaC171H172F6N28O11
Molecular Weight2909.43 g/mol
Exact Mass2907.37
IUPAC Name6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCOc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3OC)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3F)C2)C(=O)C4)cn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)ccn1
InChIInChI=1S/C29H28F2N4O.C29H30FN5O3.C29H30N4O.C28H27F2N5O2.C28H28FN5O2.C28H29N5O2/c1-18-10-19(7-8-32-18)29-24-12-22-15-35(28(36)13-20(22)11-21(24)14-33-29)23-4-3-9-34(16-23)17-25-26(30)5-2-6-27(25)31;1-37-26-7-3-6-25(30)24(26)17-34-8-4-5-22(16-34)35-15-20-10-23-19(9-18(20)11-27(35)36)12-31-28(23)21-13-32-29(38-2)33-14-21;1-20-12-22(9-10-30-20)29-27-14-25-18-33(28(34)15-23(25)13-24(27)16-31-29)26-8-5-11-32(19-26)17-21-6-3-2-4-7-21;1-37-28-32-12-20(13-33-28)27-22-9-19-14-35(26(36)10-17(19)8-18(22)11-31-27)21-4-3-7-34(15-21)16-23-24(29)5-2-6-25(23)30;1-36-28-31-13-22(14-32-28)27-24-10-21-16-34(26(35)11-19(21)9-20(24)12-30-27)23-6-4-8-33(17-23)15-18-5-2-3-7-25(18)29;1-35-28-30-14-23(15-31-28)27-25-11-22-17-33(26(34)12-20(22)10-21(25)13-29-27)24-8-5-9-32(18-24)16-19-6-3-2-4-7-19/h2,5-8,10-12,23H,3-4,9,13-17H2,1H3;3,6-7,9-10,13-14,22H,4-5,8,11-12,15-17H2,1-2H3;2-4,6-7,9-10,12-14,26H,5,8,11,15-19H2,1H3;2,5-6,8-9,12-13,21H,3-4,7,10-11,14-16H2,1H3;2-3,5,7,9-10,13-14,23H,4,6,8,11-12,15-17H2,1H3;2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16-18H2,1H3/t23-;22-;26-;21-;23-;24-/m111111/s1
InChIKeyAYSJIXXTLXVZAJ-GSJSQRLHSA-N
XLogP22.97
TPSA390.51 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002909.43
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 157272646) is 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3OC)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1.COc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3F)C2)C(=O)C4)cn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is AYSJIXXTLXVZAJ-GSJSQRLHSA-N. The full InChI is InChI=1S/C29H28F2N4O.C29H30FN5O3.C29H30N4O.C28H27F2N5O2.C28H28FN5O2.C28H29N5O2/c1-18-10-19(7-8-32-18)29-24-12-22-15-35(28(36)13-20(22)11-21(24)14-33-29)23-4-3-9-34(16-23)17-25-26(30)5-2-6-27(25)31;1-37-26-7-3-6-25(30)24(26)17-34-8-4-5-22(16-34)35-15-20-10-23-19(9-18(20)11-27(35)36)12-31-28(23)21-13-32-29(38-2)33-14-21;1-20-12-22(9-10-30-20)29-27-14-25-18-33(28(34)15-23(25)13-24(27)16-31-29)26-8-5-11-32(19-26)17-21-6-3-2-4-7-21;1-37-28-32-12-20(13-33-28)27-22-9-19-14-35(26(36)10-17(19)8-18(22)11-31-27)21-4-3-7-34(15-21)16-23-24(29)5-2-6-25(23)30;1-36-28-31-13-22(14-32-28)27-24-10-21-16-34(26(35)11-19(21)9-20(24)12-30-27)23-6-4-8-33(17-23)15-18-5-2-3-7-25(18)29;1-35-28-30-14-23(15-31-28)27-25-11-22-17-33(26(34)12-20(22)10-21(25)13-29-27)24-8-5-9-32(18-24)16-19-6-3-2-4-7-19/h2,5-8,10-12,23H,3-4,9,13-17H2,1H3;3,6-7,9-10,13-14,22H,4-5,8,11-12,15-17H2,1-2H3;2-4,6-7,9-10,12-14,26H,5,8,11,15-19H2,1H3;2,5-6,8-9,12-13,21H,3-4,7,10-11,14-16H2,1H3;2-3,5,7,9-10,13-14,23H,4,6,8,11-12,15-17H2,1H3;2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16-18H2,1H3/t23-;22-;26-;21-;23-;24-/m111111/s1.
What are the key properties of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 2909.43 g/mol, XLogP of 22.97, 29 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;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;6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 157272646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).