4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C170H196F3N29O14 — CID 167583356

IUPAC4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCc4noc(C(F)(F)F)n4)CC5)nc23)cc1.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)CC1CCCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)C[C@@H]1CCOC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C(C)C)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C37H46N6O4.C35H44N6O3.C34H39N5O2.C33H37N5O3.C31H30F3N7O2/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27;1-23(2)32(42)22-39(4)35(43)26-7-5-25(6-8-26)30-19-36-34-33(30)38-31(20-37-34)27-17-24(3)29-9-10-41(21-28(29)18-27)12-11-40-13-15-44-16-14-40;1-22-16-26(18-27-21-39(15-13-29(22)27)14-12-28(40)17-23-6-4-5-7-23)31-20-36-33-32(37-31)30(19-35-33)24-8-10-25(11-9-24)34(41)38(2)3;1-21-14-25(16-26-19-38(12-9-28(21)26)11-8-27(39)15-22-10-13-41-20-22)30-18-35-32-31(36-30)29(17-34-32)23-4-6-24(7-5-23)33(40)37(2)3;1-4-40(3)29(42)20-7-5-19(6-8-20)24-15-35-28-27(24)37-25(16-36-28)21-13-18(2)23-9-11-41(17-22(23)14-21)12-10-26-38-30(43-39-26)31(32,33)34/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39);5-8,17-20,23,32,42H,9-16,21-22H2,1-4H3,(H,36,37);8-11,16,18-20,23H,4-7,12-15,17,21H2,1-3H3,(H,35,36);4-7,14,16-18,22H,8-13,15,19-20H2,1-3H3,(H,34,35);5-8,13-16H,4,9-12,17H2,1-3H3,(H,35,36)/t34-;32-;;22-;/m00.0./s1
InChIKeyHMABLIPYHODQTP-QANLGJDYSA-N
MW2926.62 g/mol
LogP25.47
Rot. Bonds41

About 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 167583356) has the molecular formula C170H196F3N29O14 and a molecular weight of 2926.62 g/mol. Its IUPAC name is 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID167583356
Molecular FormulaC170H196F3N29O14
Molecular Weight2926.62 g/mol
Exact Mass2924.55
IUPAC Name4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCc4noc(C(F)(F)F)n4)CC5)nc23)cc1.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)CC1CCCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)C[C@@H]1CCOC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C(C)C)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C37H46N6O4.C35H44N6O3.C34H39N5O2.C33H37N5O3.C31H30F3N7O2/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27;1-23(2)32(42)22-39(4)35(43)26-7-5-25(6-8-26)30-19-36-34-33(30)38-31(20-37-34)27-17-24(3)29-9-10-41(21-28(29)18-27)12-11-40-13-15-44-16-14-40;1-22-16-26(18-27-21-39(15-13-29(22)27)14-12-28(40)17-23-6-4-5-7-23)31-20-36-33-32(37-31)30(19-35-33)24-8-10-25(11-9-24)34(41)38(2)3;1-21-14-25(16-26-19-38(12-9-28(21)26)11-8-27(39)15-22-10-13-41-20-22)30-18-35-32-31(36-30)29(17-34-32)23-4-6-24(7-5-23)33(40)37(2)3;1-4-40(3)29(42)20-7-5-19(6-8-20)24-15-35-28-27(24)37-25(16-36-28)21-13-18(2)23-9-11-41(17-22(23)14-21)12-10-26-38-30(43-39-26)31(32,33)34/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39);5-8,17-20,23,32,42H,9-16,21-22H2,1-4H3,(H,36,37);8-11,16,18-20,23H,4-7,12-15,17,21H2,1-3H3,(H,35,36);4-7,14,16-18,22H,8-13,15,19-20H2,1-3H3,(H,34,35);5-8,13-16H,4,9-12,17H2,1-3H3,(H,35,36)/t34-;32-;;22-;/m00.0./s1
InChIKeyHMABLIPYHODQTP-QANLGJDYSA-N
XLogP25.47
TPSA482.52 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002926.62
LogP ≤ 525.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 155457614
1-[1-[6-(2-aminopyrimidin-5-yl)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]-2-hydroxyethanone;[4-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol;N-methyl-6-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methylamino]hexanamide;1-[4-[[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methylamino]methyl]phenyl]propan-1-one;1-[1-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 157655812
tert-butyl 4-fluoro-4-[[4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;N-hydroxy-4-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[4-[3-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 158513442
4-[[5-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;tert-butyl 2-[1-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-4-yl]acetate;tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-[[5-(2,6-dimethylmorpholin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide;2-hydroxy-1-[4-[[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone;N-hydroxy-4-[[5-(4-methylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide;N-hydroxy-4-[[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 158634891
5-tert-butyl-N-[[2-fluoro-4-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
CID 159000830
CID 159137386
CID 159137386
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one;5-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-methylpentanamide;1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one;N-[8-[2-(3H-isoindol-5-yl)-6-morpholin-4-ylpurin-9-yl]oct-1-en-2-yl]hydroxylamine;N-[8-[2-(2-methoxypyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]oct-1-en-2-yl]hydroxylamine
CID 159646522
N-(1H-benzimidazol-2-ylmethyl)-4-[(benzylamino)methyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[[bis[2-(dimethylamino)ethyl]amino]methyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[[bis(2-methoxyethyl)amino]methyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(pyridin-2-ylmethylamino)methyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)benzamide;1-[[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
CID 160557892
[4-[7-[3-amino-2-(hydroxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-morpholin-4-ylmethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone;8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(morpholine-4-carbonyl)benzaldehyde;8-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,4-dihydroisochromen-3-one
CID 161305948
4-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]benzamide;3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one;3-[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
CID 161307143
N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;N-[7-(hydroxyamino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;1-hydroxy-8-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]octan-2-one;hydroxymethyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;7-hydroxy-1-[5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptane-1,6-dione
CID 161491260
N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;N-[7-(hydroxyamino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;1-hydroxy-8-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]octan-2-one;7-hydroxy-1-[5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptane-1,6-dione
CID 163665155

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 167583356) is 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is CCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCc4noc(C(F)(F)F)n4)CC5)nc23)cc1.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)CC1CCCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)C[C@@H]1CCOC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C(C)C)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2.Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2.
What is the InChIKey of 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is HMABLIPYHODQTP-QANLGJDYSA-N. The full InChI is InChI=1S/C37H46N6O4.C35H44N6O3.C34H39N5O2.C33H37N5O3.C31H30F3N7O2/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27;1-23(2)32(42)22-39(4)35(43)26-7-5-25(6-8-26)30-19-36-34-33(30)38-31(20-37-34)27-17-24(3)29-9-10-41(21-28(29)18-27)12-11-40-13-15-44-16-14-40;1-22-16-26(18-27-21-39(15-13-29(22)27)14-12-28(40)17-23-6-4-5-7-23)31-20-36-33-32(37-31)30(19-35-33)24-8-10-25(11-9-24)34(41)38(2)3;1-21-14-25(16-26-19-38(12-9-28(21)26)11-8-27(39)15-22-10-13-41-20-22)30-18-35-32-31(36-30)29(17-34-32)23-4-6-24(7-5-23)33(40)37(2)3;1-4-40(3)29(42)20-7-5-19(6-8-20)24-15-35-28-27(24)37-25(16-36-28)21-13-18(2)23-9-11-41(17-22(23)14-21)12-10-26-38-30(43-39-26)31(32,33)34/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39);5-8,17-20,23,32,42H,9-16,21-22H2,1-4H3,(H,36,37);8-11,16,18-20,23H,4-7,12-15,17,21H2,1-3H3,(H,35,36);4-7,14,16-18,22H,8-13,15,19-20H2,1-3H3,(H,34,35);5-8,13-16H,4,9-12,17H2,1-3H3,(H,35,36)/t34-;32-;;22-;/m00.0./s1.
What are the key properties of 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 2926.62 g/mol, XLogP of 25.47, 41 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-cyclopentyl-3-oxobutyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;N,N-dimethyl-4-[2-[5-methyl-2-[3-oxo-4-[(3S)-oxolan-3-yl]butyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-ethyl-N-methyl-4-[2-[5-methyl-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-3-methylbutyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 167583356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).