cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C100H91F4N23O8 — CID 158311751

About cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158311751) has the molecular formula C100H91F4N23O8 and a molecular weight of 1818.97 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 158311751
• Molecular Formula: C100H91F4N23O8
• Molecular Weight: 1818.97 g/mol
• Exact Mass: 1817.74
• IUPAC Name: cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.Cc1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cnc2cccnc12.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CO)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(C3=CCN=C3C(F)(F)F)cc(N)c2cn1
• InChI: InChI=1S/C23H18N6O.C21H21N3O2.C19H14F3N5O.C19H19N5O2.C18H19FN4O2/c1-12-17(10-27-20-3-2-4-26-22(12)20)13-5-14-8-21(28-11-18(14)19(25)7-13)29-23(30)16-6-15(16)9-24;1-12-4-2-3-5-16(12)13-6-14-9-20(23-10-18(14)19(22)8-13)24-21(26)17-7-15(17)11-25;20-19(21,22)17-12(1-2-25-17)9-3-10-6-16(26-8-14(10)15(24)5-9)27-18(28)13-4-11(13)7-23;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20;1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2-5,7-8,10-11,15-16H,6,25H2,1H3,(H,28,29,30);2-6,8-10,15,17,25H,7,11,22H2,1H3,(H,23,24,26);1,3,5-6,8,11,13H,2,4,24H2,(H,26,27,28);4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t15-,16+;15-,17+;11-,13+;10-,12+,14-;9?,12-,14+/m01011/s1
• InChIKey: GNTKQDXVASVQEC-KZUUKRCKSA-N
• XLogP: 15.57
• TPSA: 510.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.97
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158311751) is cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.Cc1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cnc2cccnc12.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CO)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(C3=CCN=C3C(F)(F)F)cc(N)c2cn1.

What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is GNTKQDXVASVQEC-KZUUKRCKSA-N. The full InChI is InChI=1S/C23H18N6O.C21H21N3O2.C19H14F3N5O.C19H19N5O2.C18H19FN4O2/c1-12-17(10-27-20-3-2-4-26-22(12)20)13-5-14-8-21(28-11-18(14)19(25)7-13)29-23(30)16-6-15(16)9-24;1-12-4-2-3-5-16(12)13-6-14-9-20(23-10-18(14)19(22)8-13)24-21(26)17-7-15(17)11-25;20-19(21,22)17-12(1-2-25-17)9-3-10-6-16(26-8-14(10)15(24)5-9)27-18(28)13-4-11(13)7-23;1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20;1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2-5,7-8,10-11,15-16H,6,25H2,1H3,(H,28,29,30);2-6,8-10,15,17,25H,7,11,22H2,1H3,(H,23,24,26);1,3,5-6,8,11,13H,2,4,24H2,(H,26,27,28);4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t15-,16+;15-,17+;11-,13+;10-,12+,14-;9?,12-,14+/m01011/s1.

What are the key properties of cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 1818.97 g/mol, XLogP of 15.57, 16 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-6-(4-methyl-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158311751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).