N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C125H117F3N26O8S — CID 161467136

About N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 161467136) has the molecular formula C125H117F3N26O8S and a molecular weight of 2200.55 g/mol. Its IUPAC name is N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 161467136
• Molecular Formula: C125H117F3N26O8S
• Molecular Weight: 2200.55 g/mol
• Exact Mass: 2198.92
• IUPAC Name: N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CC(F)(F)c1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1.Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)n1C.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CC3COCCN3)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
• InChI: InChI=1S/C23H23N5O2.C22H18F2N4O.C22H24N4O2.C20H18FN3O.C20H19N5O.C18H15N5OS/c1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24;1-22(23,24)18-5-3-2-4-15(18)12-6-13-9-20(27-11-17(13)19(26)8-12)28-21(29)16-7-14(16)10-25;1-14-4-2-3-5-18(14)15-8-16-10-21(25-12-19(16)20(23)9-15)26-22(27)11-17-13-28-7-6-24-17;1-11-4-2-3-5-14(11)12-6-13-8-19(23-10-16(13)18(22)7-12)24-20(25)15-9-17(15)21;1-11-3-4-18(25(11)2)13-5-12-8-19(23-10-16(12)17(22)7-13)24-20(26)15-6-14(15)9-21;1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29);2-6,8-9,11,14,16H,7,26H2,1H3,(H,27,28,29);2-5,8-10,12,17,24H,6-7,11,13,23H2,1H3,(H,25,26,27);2-8,10,15,17H,9,22H2,1H3,(H,23,24,25);3-5,7-8,10,14-15H,6,22H2,1-2H3,(H,23,24,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t16-,17+;14-,16+;;15-,17+;14-,15+;12-,13+/m11.010/s1
• InChIKey: WCOVNDFITLTVQM-BQHSTCHLSA-N
• XLogP: 22.41
• TPSA: 564.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.55
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 161467136) is N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(F)(F)c1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1.Cc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)n1C.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CC3COCCN3)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.Cc1cnsc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.

What is the InChIKey of N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is WCOVNDFITLTVQM-BQHSTCHLSA-N. The full InChI is InChI=1S/C23H23N5O2.C22H18F2N4O.C22H24N4O2.C20H18FN3O.C20H19N5O.C18H15N5OS/c1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24;1-22(23,24)18-5-3-2-4-15(18)12-6-13-9-20(27-11-17(13)19(26)8-12)28-21(29)16-7-14(16)10-25;1-14-4-2-3-5-18(14)15-8-16-10-21(25-12-19(16)20(23)9-15)26-22(27)11-17-13-28-7-6-24-17;1-11-4-2-3-5-14(11)12-6-13-8-19(23-10-16(13)18(22)7-12)24-20(25)15-9-17(15)21;1-11-3-4-18(25(11)2)13-5-12-8-19(23-10-16(12)17(22)7-13)24-20(26)15-6-14(15)9-21;1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(20)4-11)23-18(24)13-3-12(13)6-19/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29);2-6,8-9,11,14,16H,7,26H2,1H3,(H,27,28,29);2-5,8-10,12,17,24H,6-7,11,13,23H2,1H3,(H,25,26,27);2-8,10,15,17H,9,22H2,1H3,(H,23,24,25);3-5,7-8,10,14-15H,6,22H2,1-2H3,(H,23,24,26);2,4-5,7-8,12-13H,3,20H2,1H3,(H,21,23,24)/t16-,17+;14-,16+;;15-,17+;14-,15+;12-,13+/m11.010/s1.

What are the key properties of N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2200.55 g/mol, XLogP of 22.41, 23 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-morpholin-3-ylacetamide;cis-(1S,2S)-N-[8-amino-6-[2-(1,1-difluoroethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1,5-dimethylpyrrol-2-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 161467136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).