3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C85H74BCl3N23O5+ — CID 157109227

About 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157109227) has the molecular formula C85H74BCl3N23O5+ and a molecular weight of 1614.85 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157109227
• Molecular Formula: C85H74BCl3N23O5+
• Molecular Weight: 1614.85 g/mol
• Exact Mass: 1612.54
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1c[nH]c2ncnc(Cl)c12.[C-]#[N+]c1c[nH][n+]2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.[C-]#[N+]c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12
• InChI: InChI=1S/C27H21N9O.C24H17ClN6O.C17H15ClN2O.C10H17BN2O2.C7H3ClN4/c1-17(33-26-25-22(28-2)14-31-36(25)32-16-29-26)23-12-18-8-7-11-21(19-13-30-34(3)15-19)24(18)27(37)35(23)20-9-5-4-6-10-20;1-14(30-23-21-18(26-2)12-27-22(21)28-13-29-23)19-11-15-7-6-10-17(25)20(15)24(32)31(19)16-8-4-3-5-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-5-4(1-9)2-10-7(5)12-3-11-6/h4-17H,1,3H3,(H,29,32,33);3-14H,1H3,(H2,27,28,29,30);2-11H,19H2,1H3;6-7H,1-5H3;2-3H,(H,10,11,12)/p+1/t17-;14-;11-;;/m000../s1
• InChIKey: LOTPQGSWHWFHRZ-XMIZFNNMSA-O
• XLogP: 15.48
• TPSA: 331.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.85
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157109227) is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1c[nH]c2ncnc(Cl)c12.[C-]#[N+]c1c[nH][n+]2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.[C-]#[N+]c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is LOTPQGSWHWFHRZ-XMIZFNNMSA-O. The full InChI is InChI=1S/C27H21N9O.C24H17ClN6O.C17H15ClN2O.C10H17BN2O2.C7H3ClN4/c1-17(33-26-25-22(28-2)14-31-36(25)32-16-29-26)23-12-18-8-7-11-21(19-13-30-34(3)15-19)24(18)27(37)35(23)20-9-5-4-6-10-20;1-14(30-23-21-18(26-2)12-27-22(21)28-13-29-23)19-11-15-7-6-10-17(25)20(15)24(32)31(19)16-8-4-3-5-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-5-4(1-9)2-10-7(5)12-3-11-6/h4-17H,1,3H3,(H,29,32,33);3-14H,1H3,(H2,27,28,29,30);2-11H,19H2,1H3;6-7H,1-5H3;2-3H,(H,10,11,12)/p+1/t17-;14-;11-;;/m000../s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1614.85 g/mol, XLogP of 15.48, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;3-[(1S)-1-[(5-isocyano-7H-pyrazolo[5,1-f][1,2,4]triazin-8-ium-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157109227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).