4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one

C119H101N23O8S — CID 161177960

About 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one

4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 161177960) has the molecular formula C119H101N23O8S and a molecular weight of 2013.34 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one
• PubChem CID: 161177960
• Molecular Formula: C119H101N23O8S
• Molecular Weight: 2013.34 g/mol
• Exact Mass: 2011.79
• IUPAC Name: 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one
• SMILES: CCOc1cncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C#N)n(-c4ccccc4)c(=O)c23)c1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cc[nH]c(=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(CC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H27N5O.C30H26N6O3S.C30H26N6O2.C28H22N6O2/c1-5-22-11-9-12-23(17-22)26-16-10-13-24-18-28(20(2)34-30-27(32-4)19-33-21(3)35-30)36(31(37)29(24)26)25-14-7-6-8-15-25;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)35-40(4,38)39)28(22)30(37)36(27)24-13-6-5-7-14-24;1-4-38-25-13-22(16-32-18-25)26-12-8-9-21-14-27(19(2)34-29-23(15-31)17-33-20(3)35-29)36(30(37)28(21)26)24-10-6-5-7-11-24;1-17(32-27-23(29-3)16-31-18(2)33-27)24-14-20-8-7-11-22(19-12-13-30-25(35)15-19)26(20)28(36)34(24)21-9-5-4-6-10-21/h6-20H,5H2,1-3H3,(H,33,34,35);5-19,35H,1-2,4H3,(H,32,33,34);5-14,16-19H,4H2,1-3H3,(H,33,34,35);4-17H,1-2H3,(H,30,35)(H,31,32,33)/t20-;2*19-;17-/m0000/s1
• InChIKey: USBJPIDCCUNGDP-VAHZWZJWSA-N
• XLogP: 23.66
• TPSA: 377.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2013.34
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one?

The IUPAC name of 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one (CID 161177960) is 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one is CCOc1cncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C#N)n(-c4ccccc4)c(=O)c23)c1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cc[nH]c(=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(CC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one?

The InChIKey is USBJPIDCCUNGDP-VAHZWZJWSA-N. The full InChI is InChI=1S/C31H27N5O.C30H26N6O3S.C30H26N6O2.C28H22N6O2/c1-5-22-11-9-12-23(17-22)26-16-10-13-24-18-28(20(2)34-30-27(32-4)19-33-21(3)35-30)36(31(37)29(24)26)25-14-7-6-8-15-25;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)35-40(4,38)39)28(22)30(37)36(27)24-13-6-5-7-14-24;1-4-38-25-13-22(16-32-18-25)26-12-8-9-21-14-27(19(2)34-29-23(15-31)17-33-20(3)35-29)36(30(37)28(21)26)24-10-6-5-7-11-24;1-17(32-27-23(29-3)16-31-18(2)33-27)24-14-20-8-7-11-22(19-12-13-30-25(35)15-19)26(20)28(36)34(24)21-9-5-4-6-10-21/h6-20H,5H2,1-3H3,(H,33,34,35);5-19,35H,1-2,4H3,(H,32,33,34);5-14,16-19H,4H2,1-3H3,(H,33,34,35);4-17H,1-2H3,(H,30,35)(H,31,32,33)/t20-;2*19-;17-/m0000/s1.

What are the key properties of 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one?

4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 2013.34 g/mol, XLogP of 23.66, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[8-(5-ethoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;8-(3-ethylphenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 161177960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).