sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate

C101H90BCl4I3N25NaO11 — CID 162210957

IUPACsodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate
SMILESCOc1ncc(-c2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(Cl)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(B(O)O)cn1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Clc1ncc(I)c(Cl)n1.N.O.[C-]#N.[Na+]
InChIInChI=1S/C26H20ClIN6O2.C26H22IN7O2.C22H20N4O2.C17H15ClN2O.C5H7BN2O3.C4HCl2IN2.CN.H3N.Na.H2O/c1-15(32-23-20(28)14-29-25(27)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-15(32-23-20(27)14-29-25(28)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-14(23)19-11-15-7-6-10-18(16-12-24-22(28-2)25-13-16)20(15)21(27)26(19)17-8-4-3-5-9-17;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-11-5-7-2-4(3-8-5)6(9)10;5-3-2(7)1-8-4(6)9-3;1-2;;;/h3-15H,1-2H3,(H,29,32,33);3-15H,1-2H3,(H3,28,29,32,33);3-14H,23H2,1-2H3;2-11H,19H2,1H3;2-3,9-10H,1H3;1H;;1H3;;1H2/q;;;;;;-1;;+1;/t2*15-;14-;11-;;;;;;/m0000....../s1
InChIKeyOZYNIMPZYKOJPZ-VJOQKKISSA-N
MW2386.32 g/mol
LogP14.41
Rot. Bonds20

About sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate

sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate (PubChem CID 162210957) has the molecular formula C101H90BCl4I3N25NaO11 and a molecular weight of 2386.32 g/mol. Its IUPAC name is sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate.

Molecular Properties

Compound Namesodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate
PubChem CID162210957
Molecular FormulaC101H90BCl4I3N25NaO11
Molecular Weight2386.32 g/mol
Exact Mass2383.31
IUPAC Namesodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate
SMILESCOc1ncc(-c2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(Cl)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(B(O)O)cn1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Clc1ncc(I)c(Cl)n1.N.O.[C-]#N.[Na+]
InChIInChI=1S/C26H20ClIN6O2.C26H22IN7O2.C22H20N4O2.C17H15ClN2O.C5H7BN2O3.C4HCl2IN2.CN.H3N.Na.H2O/c1-15(32-23-20(28)14-29-25(27)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-15(32-23-20(27)14-29-25(28)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-14(23)19-11-15-7-6-10-18(16-12-24-22(28-2)25-13-16)20(15)21(27)26(19)17-8-4-3-5-9-17;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-11-5-7-2-4(3-8-5)6(9)10;5-3-2(7)1-8-4(6)9-3;1-2;;;/h3-15H,1-2H3,(H,29,32,33);3-15H,1-2H3,(H3,28,29,32,33);3-14H,23H2,1-2H3;2-11H,19H2,1H3;2-3,9-10H,1H3;1H;;1H3;;1H2/q;;;;;;-1;;+1;/t2*15-;14-;11-;;;;;;/m0000....../s1
InChIKeyOZYNIMPZYKOJPZ-VJOQKKISSA-N
XLogP14.41
TPSA538.25 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002386.32
LogP ≤ 514.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate?
The IUPAC name of sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate (CID 162210957) is sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate.
What is the SMILES notation for sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate?
The canonical SMILES for sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate is COc1ncc(-c2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(Cl)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4I)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(B(O)O)cn1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Clc1ncc(I)c(Cl)n1.N.O.[C-]#N.[Na+].
What is the InChIKey of sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate?
The InChIKey is OZYNIMPZYKOJPZ-VJOQKKISSA-N. The full InChI is InChI=1S/C26H20ClIN6O2.C26H22IN7O2.C22H20N4O2.C17H15ClN2O.C5H7BN2O3.C4HCl2IN2.CN.H3N.Na.H2O/c1-15(32-23-20(28)14-29-25(27)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-15(32-23-20(27)14-29-25(28)33-23)21-11-16-7-6-10-19(17-12-30-26(36-2)31-13-17)22(16)24(35)34(21)18-8-4-3-5-9-18;1-14(23)19-11-15-7-6-10-18(16-12-24-22(28-2)25-13-16)20(15)21(27)26(19)17-8-4-3-5-9-17;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-11-5-7-2-4(3-8-5)6(9)10;5-3-2(7)1-8-4(6)9-3;1-2;;;/h3-15H,1-2H3,(H,29,32,33);3-15H,1-2H3,(H3,28,29,32,33);3-14H,23H2,1-2H3;2-11H,19H2,1H3;2-3,9-10H,1H3;1H;;1H3;;1H2/q;;;;;;-1;;+1;/t2*15-;14-;11-;;;;;;/m0000....../s1.
What are the key properties of sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate?
sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate has a molecular weight of 2386.32 g/mol, XLogP of 14.41, 20 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;azane;3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;2,4-dichloro-5-iodopyrimidine;(2-methoxypyrimidin-5-yl)boronic acid;cyanide;hydrate is sourced from PubChem (CID 162210957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).