3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid

C120H116BCl3F3N27O14 — CID 161296769

About 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid (PubChem CID 161296769) has the molecular formula C120H116BCl3F3N27O14 and a molecular weight of 2334.59 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161296769
• Molecular Formula: C120H116BCl3F3N27O14
• Molecular Weight: 2334.59 g/mol
• Exact Mass: 2331.83
• IUPAC Name: 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cn2c([C@H](C)N)cc3cccc(Cl)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(-c4cccnc4)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(Cl)c3c2=O)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cccnc3)c2c(=O)[nH]1.Clc1ncnc2c1ncn2C1CCCCO1.O=C(O)C(F)(F)F.OB(O)c1cccnc1
• InChI: InChI=1S/C34H33N7O3.C29H29ClN6O3.C21H17N7O.C19H19ClN2O2.C10H11ClN4O.C5H6BNO2.C2HF3O2/c1-22(39-32-31-33(37-20-36-32)41(21-38-31)29-10-3-4-16-44-29)28-17-24-7-5-9-27(25-8-6-15-35-18-25)30(24)34(42)40(28)19-23-11-13-26(43-2)14-12-23;1-18(34-27-26-28(32-16-31-27)36(17-33-26)24-8-3-4-13-39-24)23-14-20-6-5-7-22(30)25(20)29(37)35(23)15-19-9-11-21(38-2)12-10-19;1-12(27-20-18-19(24-10-23-18)25-11-26-20)16-8-13-4-2-6-15(17(13)21(29)28-16)14-5-3-7-22-9-14;1-12(21)17-10-14-4-3-5-16(20)18(14)19(23)22(17)11-13-6-8-15(24-2)9-7-13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h5-9,11-15,17-18,20-22,29H,3-4,10,16,19H2,1-2H3,(H,36,37,39);5-7,9-12,14,16-18,24H,3-4,8,13,15H2,1-2H3,(H,31,32,34);2-12H,1H3,(H,28,29)(H2,23,24,25,26,27);3-10,12H,11,21H2,1-2H3;5-7H,1-4H2;1-4,8-9H;(H,6,7)/t22-,29?;18-,24?;2*12-;;;/m0000.../s1
• InChIKey: BEKFXRRIYQGVEI-KHBMTBJOSA-N
• XLogP: 20.59
• TPSA: 518.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2334.59
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid (CID 161296769) is 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid is COc1ccc(Cn2c([C@H](C)N)cc3cccc(Cl)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(-c4cccnc4)c3c2=O)cc1.COc1ccc(Cn2c([C@H](C)Nc3ncnc4c3ncn4C3CCCCO3)cc3cccc(Cl)c3c2=O)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cccnc3)c2c(=O)[nH]1.Clc1ncnc2c1ncn2C1CCCCO1.O=C(O)C(F)(F)F.OB(O)c1cccnc1.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BEKFXRRIYQGVEI-KHBMTBJOSA-N. The full InChI is InChI=1S/C34H33N7O3.C29H29ClN6O3.C21H17N7O.C19H19ClN2O2.C10H11ClN4O.C5H6BNO2.C2HF3O2/c1-22(39-32-31-33(37-20-36-32)41(21-38-31)29-10-3-4-16-44-29)28-17-24-7-5-9-27(25-8-6-15-35-18-25)30(24)34(42)40(28)19-23-11-13-26(43-2)14-12-23;1-18(34-27-26-28(32-16-31-27)36(17-33-26)24-8-3-4-13-39-24)23-14-20-6-5-7-22(30)25(20)29(37)35(23)15-19-9-11-21(38-2)12-10-19;1-12(27-20-18-19(24-10-23-18)25-11-26-20)16-8-13-4-2-6-15(17(13)21(29)28-16)14-5-3-7-22-9-14;1-12(21)17-10-14-4-3-5-16(20)18(14)19(23)22(17)11-13-6-8-15(24-2)9-7-13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;8-6(9)5-2-1-3-7-4-5;3-2(4,5)1(6)7/h5-9,11-15,17-18,20-22,29H,3-4,10,16,19H2,1-2H3,(H,36,37,39);5-7,9-12,14,16-18,24H,3-4,8,13,15H2,1-2H3,(H,31,32,34);2-12H,1H3,(H,28,29)(H2,23,24,25,26,27);3-10,12H,11,21H2,1-2H3;5-7H,1-4H2;1-4,8-9H;(H,6,7)/t22-,29?;18-,24?;2*12-;;;/m0000.../s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid?

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 2334.59 g/mol, XLogP of 20.59, 25 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161296769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).