8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one

C103H91N30O4+ — CID 157303641

About 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one

8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 157303641) has the molecular formula C103H91N30O4+ and a molecular weight of 1813.07 g/mol. Its IUPAC name is 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one
• PubChem CID: 157303641
• Molecular Formula: C103H91N30O4+
• Molecular Weight: 1813.07 g/mol
• Exact Mass: 1811.78
• IUPAC Name: 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one
• SMILES: Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc(C)n4)n(-c4ccccc4)c(=O)c23)cn1.Cc1cn(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.Cc1cnn(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)c1.Cc1ncnc(N[C@@H](C)c2cc3cccc(-[n+]4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1
• InChI: InChI=1S/C27H24N6O.2C26H22N8O.C24H23N8O/c1-17-12-13-21(15-28-17)23-11-7-8-20-14-24(18(2)31-27-30-16-29-19(3)32-27)33(26(34)25(20)23)22-9-5-4-6-10-22;1-16-12-33(15-31-16)20-10-6-7-18-11-21(34(26(35)22(18)20)19-8-4-3-5-9-19)17(2)32-25-23-24(28-13-27-23)29-14-30-25;1-16-12-31-33(13-16)20-10-6-7-18-11-21(34(26(35)22(18)20)19-8-4-3-5-9-19)17(2)32-25-23-24(28-14-27-23)29-15-30-25;1-16(28-24-26-13-25-17(2)29-24)21-12-18-8-7-11-20(31-14-27-30(3)15-31)22(18)23(33)32(21)19-9-5-4-6-10-19/h4-16,18H,1-3H3,(H,29,30,31,32);2*3-15,17H,1-2H3,(H2,27,28,29,30,32);4-16H,1-3H3,(H,25,26,28,29)/q;;;+1/t18-;2*17-;16-/m0000/s1
• InChIKey: IWPZURZOUHVFAR-VOIIVVKTSA-N
• XLogP: 16.34
• TPSA: 392.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.07
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one?

The IUPAC name of 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one (CID 157303641) is 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one is Cc1ccc(-c2cccc3cc([C@H](C)Nc4ncnc(C)n4)n(-c4ccccc4)c(=O)c23)cn1.Cc1cn(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cn1.Cc1cnn(-c2cccc3cc([C@H](C)Nc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)c1.Cc1ncnc(N[C@@H](C)c2cc3cccc(-[n+]4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.

What is the InChIKey of 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one?

The InChIKey is IWPZURZOUHVFAR-VOIIVVKTSA-N. The full InChI is InChI=1S/C27H24N6O.2C26H22N8O.C24H23N8O/c1-17-12-13-21(15-28-17)23-11-7-8-20-14-24(18(2)31-27-30-16-29-19(3)32-27)33(26(34)25(20)23)22-9-5-4-6-10-22;1-16-12-33(15-31-16)20-10-6-7-18-11-21(34(26(35)22(18)20)19-8-4-3-5-9-19)17(2)32-25-23-24(28-13-27-23)29-14-30-25;1-16-12-31-33(13-16)20-10-6-7-18-11-21(34(26(35)22(18)20)19-8-4-3-5-9-19)17(2)32-25-23-24(28-14-27-23)29-15-30-25;1-16(28-24-26-13-25-17(2)29-24)21-12-18-8-7-11-20(31-14-27-30(3)15-31)22(18)23(33)32(21)19-9-5-4-6-10-19/h4-16,18H,1-3H3,(H,29,30,31,32);2*3-15,17H,1-2H3,(H2,27,28,29,30,32);4-16H,1-3H3,(H,25,26,28,29)/q;;;+1/t18-;2*17-;16-/m0000/s1.

What are the key properties of 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one?

8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 1813.07 g/mol, XLogP of 16.34, 20 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methylimidazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(4-methylpyrazol-1-yl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-(6-methyl-3-pyridinyl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methyl-1,2,4-triazol-4-ium-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157303641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).