cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C131H121F2N25O8 — CID 160667309

About cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 160667309) has the molecular formula C131H121F2N25O8 and a molecular weight of 2211.57 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 160667309
• Molecular Formula: C131H121F2N25O8
• Molecular Weight: 2211.57 g/mol
• Exact Mass: 2209.98
• IUPAC Name: cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1.Cc1cc(C)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1
• InChI: InChI=1S/C23H22FN5O2.C22H20N4O2.2C22H20N4O.C21H20FN3O.C21H19N5O/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25;23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27;2*1-2-13-5-3-4-6-17(13)14-7-15-10-21(25-12-19(15)20(24)9-14)26-22(27)18-8-16(18)11-23;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22;1-11-3-12(2)24-9-17(11)13-4-14-7-20(25-10-18(14)19(23)6-13)26-21(27)16-5-15(16)8-22/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30);1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28);2*3-7,9-10,12,16,18H,2,8,24H2,1H3,(H,25,26,27);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26);3-4,6-7,9-10,15-16H,5,23H2,1-2H3,(H,25,26,27)/t12?,16-,17+;2*16-,18+;16-,18-;16-,18+;15-,16+/m111010/s1
• InChIKey: RMLYLAVHZSMDRR-MQBKPZQHSA-N
• XLogP: 23.58
• TPSA: 582.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.57
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 160667309) is cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.CCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1.Cc1cc(C)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3ccccc3CCO)cc(N)c2cn1.

What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is RMLYLAVHZSMDRR-MQBKPZQHSA-N. The full InChI is InChI=1S/C23H22FN5O2.C22H20N4O2.2C22H20N4O.C21H20FN3O.C21H19N5O/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25;23-11-16-8-18(16)22(28)26-21-10-15-7-14(9-20(24)19(15)12-25-21)17-4-2-1-3-13(17)5-6-27;2*1-2-13-5-3-4-6-17(13)14-7-15-10-21(25-12-19(15)20(24)9-14)26-22(27)18-8-16(18)11-23;1-2-12-5-3-4-6-15(12)13-7-14-9-20(24-11-17(14)19(23)8-13)25-21(26)16-10-18(16)22;1-11-3-12(2)24-9-17(11)13-4-14-7-20(25-10-18(14)19(23)6-13)26-21(27)16-5-15(16)8-22/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30);1-4,7,9-10,12,16,18,27H,5-6,8,24H2,(H,25,26,28);2*3-7,9-10,12,16,18H,2,8,24H2,1H3,(H,25,26,27);3-9,11,16,18H,2,10,23H2,1H3,(H,24,25,26);3-4,6-7,9-10,15-16H,5,23H2,1-2H3,(H,25,26,27)/t12?,16-,17+;2*16-,18+;16-,18-;16-,18+;15-,16+/m111010/s1.

What are the key properties of cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2211.57 g/mol, XLogP of 23.58, 26 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-6-(4,6-dimethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 160667309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).