6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one

C161H168F2N24O7S — CID 158490454

IUPAC6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(N2CCN(C)CC2)c1)c1ccccc1.CC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnn1C)c1ccccc1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C2CC2)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](c2cccs2)C1.COc1ncc(C2=NCc3cc4c(cc32)CN(C2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)C4)cn1
InChIInChI=1S/C30H30N4O.C28H27F2N5O2.C27H28N4OS.C26H30N4O.C26H32N4O.C24H21N3O/c1-20(21-6-4-3-5-7-21)26-15-24-16-27-25(14-23(24)17-28(26)35)19-32-30(27)22-8-9-31-29(18-22)34-12-10-33(2)11-13-34;1-37-27-32-12-22(13-33-27)26-24-8-21-15-35(25(36)9-19(21)7-20(24)11-31-26)23-10-28(29,30)17-34(16-23)14-18-5-3-2-4-6-18;1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18;1-3-29-14-23(17-4-5-17)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-16(2)8-18;1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18;1-15(16-6-4-3-5-7-16)20-11-18-12-21-19(10-17(18)13-23(20)28)14-25-24(21)22-8-9-26-27(22)2/h3-9,14-16,18,20H,10-13,17,19H2,1-2H3;2-8,12-13,23H,9-11,14-17H2,1H3;4-11,23-24H,3,12-16H2,1-2H3;6-10,17,23-24H,3-5,11-15H2,1-2H3;6-10,16,23-24H,5,11-15H2,1-4H3;3-12,15H,13-14H2,1-2H3/t;;23-,24-;2*23-,24+;/m..100./s1
InChIKeyHIPZXYCJEKLHJZ-YEQJOSKFSA-N
MW2621.34 g/mol
LogP23.34
Rot. Bonds24

About 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one

6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one (PubChem CID 158490454) has the molecular formula C161H168F2N24O7S and a molecular weight of 2621.34 g/mol. Its IUPAC name is 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one.

Molecular Properties

Compound Name6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
PubChem CID158490454
Molecular FormulaC161H168F2N24O7S
Molecular Weight2621.34 g/mol
Exact Mass2619.32
IUPAC Name6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(N2CCN(C)CC2)c1)c1ccccc1.CC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnn1C)c1ccccc1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C2CC2)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](c2cccs2)C1.COc1ncc(C2=NCc3cc4c(cc32)CN(C2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)C4)cn1
InChIInChI=1S/C30H30N4O.C28H27F2N5O2.C27H28N4OS.C26H30N4O.C26H32N4O.C24H21N3O/c1-20(21-6-4-3-5-7-21)26-15-24-16-27-25(14-23(24)17-28(26)35)19-32-30(27)22-8-9-31-29(18-22)34-12-10-33(2)11-13-34;1-37-27-32-12-22(13-33-27)26-24-8-21-15-35(25(36)9-19(21)7-20(24)11-31-26)23-10-28(29,30)17-34(16-23)14-18-5-3-2-4-6-18;1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18;1-3-29-14-23(17-4-5-17)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-16(2)8-18;1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18;1-15(16-6-4-3-5-7-16)20-11-18-12-21-19(10-17(18)13-23(20)28)14-25-24(21)22-8-9-26-27(22)2/h3-9,14-16,18,20H,10-13,17,19H2,1-2H3;2-8,12-13,23H,9-11,14-17H2,1H3;4-11,23-24H,3,12-16H2,1-2H3;6-10,17,23-24H,3-5,11-15H2,1-2H3;6-10,16,23-24H,5,11-15H2,1-4H3;3-12,15H,13-14H2,1-2H3/t;;23-,24-;2*23-,24+;/m..100./s1
InChIKeyHIPZXYCJEKLHJZ-YEQJOSKFSA-N
XLogP23.34
TPSA313.37 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.34
LogP ≤ 523.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one with MolForge

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Related Compounds

3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylbenzamide;5-(1-cyclopentyl-5-methylpyrazol-3-yl)-N,N-dimethylthiophene-2-carboxamide;5-(2-cyclopentyl-5-methylpyrazol-3-yl)-N,N-dimethylthiophene-2-carboxamide;N,N-dimethyl-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;5-(2,5-dimethylpyrazol-3-yl)-N,N-dimethylthiophene-2-carboxamide;N,N-dimethyl-4-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;N,N-dimethyl-5-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide;N,N-dimethyl-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 157600674
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline
CID 158095261
6-[[6-(1-Benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(4-methylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 158591390
6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;5-[3-(2,3-dihydro-1H-inden-5-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-bis(2-methoxyethyl)thiophene-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone
CID 159523482
2-(4-cyclopropyltriazol-1-yl)-5-propan-2-ylpyrimidine;2,4-dimethyl-5-propan-2-ylpyrimidine;N-methyl-N-(oxan-4-yl)-5-propan-2-ylpyrimidin-2-amine;2-[methyl-(5-propan-2-ylpyrimidin-2-yl)amino]acetamide;2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)-3H-isoindol-1-one;2-phenyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-(4-propan-2-yltriazol-1-yl)pyrimidine;N-(5-propan-2-ylpyrimidin-2-yl)acetamide;4-(5-propan-2-ylpyrimidin-2-yl)benzamide;N-(5-propan-2-ylpyrimidin-2-yl)benzamide;4-(5-propan-2-ylpyrimidin-2-yl)-2,3-dihydroisoindol-1-one;4-[(5-propan-2-ylpyrimidin-2-yl)methyl]morpholine;3-(5-propan-2-ylpyrimidin-2-yl)propanamide;N-(5-propan-2-ylpyrimidin-2-yl)thiophene-2-carboxamide;5-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]pyrimidine
CID 160181848
2-Anilino-8-ethyl-6-[4-methyl-2-(5-methylcyclopenta-1,3-dien-1-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;8-(1-ethylpiperidin-4-yl)-6-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;4-methylmorpholine;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[2-(2-methyltetrazol-5-yl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;dihydrate
CID 160333339
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(4-methylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 160463792
5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide;N-[4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;1-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide;3-methyl-N-[3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 160557562
2-(4-cyclopropyltriazol-1-yl)-5-propan-2-ylpyrimidine;N-methyl-N-(oxan-4-yl)-5-propan-2-ylpyrimidin-2-amine;2-phenyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-(4-propan-2-yltriazol-1-yl)pyrimidine;N-(5-propan-2-ylpyrimidin-2-yl)acetamide;4-(5-propan-2-ylpyrimidin-2-yl)benzamide;N-(5-propan-2-ylpyrimidin-2-yl)benzamide;4-(5-propan-2-ylpyrimidin-2-yl)-2,3-dihydroisoindol-1-one;4-[(5-propan-2-ylpyrimidin-2-yl)methyl]morpholine;N-(5-propan-2-ylpyrimidin-2-yl)thiophene-2-carboxamide;5-propan-2-yl-2-[4-(trifluoromethyl)triazol-1-yl]pyrimidine
CID 160747240
6-[2-[1-[Dihydroxy(methyl)-lambda4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 160812993
3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;6-tert-butyl-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-(8-tert-butylisoquinolin-3-yl)morpholine;4-tert-butyl-2-methylindazole;1-tert-butylnaphthalene;8-tert-butyl-3-pyrrolidin-1-ylisoquinoline;5-tert-butylquinazolin-2-amine;4-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 163984895
4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]-N-(4-methyl-2,3-dihydro-1H-inden-1-yl)benzamide;1-[4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]-3-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]butan-1-one;1-[4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)butan-1-one;1-[4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]butan-1-one;N-[(1S)-1-[4-cyclopropyl-3-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-6-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide;4-cyclopropyl-3-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-6-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 167640339

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The IUPAC name of 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one (CID 158490454) is 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one.
What is the SMILES notation for 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The canonical SMILES for 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one is CC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnc(N2CCN(C)CC2)c1)c1ccccc1.CC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1ccnn1C)c1ccccc1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C(C)C)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](C2CC2)C1.CCN1C[C@@H](N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnc(C)c2)[C@H](c2cccs2)C1.COc1ncc(C2=NCc3cc4c(cc32)CN(C2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)C4)cn1.
What is the InChIKey of 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The InChIKey is HIPZXYCJEKLHJZ-YEQJOSKFSA-N. The full InChI is InChI=1S/C30H30N4O.C28H27F2N5O2.C27H28N4OS.C26H30N4O.C26H32N4O.C24H21N3O/c1-20(21-6-4-3-5-7-21)26-15-24-16-27-25(14-23(24)17-28(26)35)19-32-30(27)22-8-9-31-29(18-22)34-12-10-33(2)11-13-34;1-37-27-32-12-22(13-33-27)26-24-8-21-15-35(25(36)9-19(21)7-20(24)11-31-26)23-10-28(29,30)17-34(16-23)14-18-5-3-2-4-6-18;1-3-30-15-23(25-5-4-8-33-25)24(16-30)31-14-21-11-22-20(10-19(21)12-26(31)32)13-29-27(22)18-6-7-28-17(2)9-18;1-3-29-14-23(17-4-5-17)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-16(2)8-18;1-5-29-14-23(16(2)3)24(15-29)30-13-21-10-22-20(9-19(21)11-25(30)31)12-28-26(22)18-6-7-27-17(4)8-18;1-15(16-6-4-3-5-7-16)20-11-18-12-21-19(10-17(18)13-23(20)28)14-25-24(21)22-8-9-26-27(22)2/h3-9,14-16,18,20H,10-13,17,19H2,1-2H3;2-8,12-13,23H,9-11,14-17H2,1H3;4-11,23-24H,3,12-16H2,1-2H3;6-10,17,23-24H,3-5,11-15H2,1-2H3;6-10,16,23-24H,5,11-15H2,1-4H3;3-12,15H,13-14H2,1-2H3/t;;23-,24-;2*23-,24+;/m..100./s1.
What are the key properties of 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one has a molecular weight of 2621.34 g/mol, XLogP of 23.34, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-4-cyclopropyl-1-ethylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one;3-(2-methylpyrazol-3-yl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one is sourced from PubChem (CID 158490454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).