8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one

C88H74N18O4 — CID 160554053

About 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one

8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 160554053) has the molecular formula C88H74N18O4 and a molecular weight of 1447.68 g/mol. Its IUPAC name is 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
• PubChem CID: 160554053
• Molecular Formula: C88H74N18O4
• Molecular Weight: 1447.68 g/mol
• Exact Mass: 1446.61
• IUPAC Name: 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(C)nc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(O)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H28N6O.C29H24N6O.C28H22N6O2/c1-20(34-30-27(32-3)19-33-21(2)35-30)28-18-23-10-9-13-26(22-14-16-24(17-15-22)36(4)5)29(23)31(38)37(28)25-11-7-6-8-12-25;1-18-13-14-22(16-31-18)24-12-8-9-21-15-26(19(2)33-28-25(30-4)17-32-20(3)34-28)35(29(36)27(21)24)23-10-6-5-7-11-23;1-17(32-27-24(29-3)16-31-18(2)33-27)25-13-19-8-7-11-23(20-12-22(35)15-30-14-20)26(19)28(36)34(25)21-9-5-4-6-10-21/h6-20H,1-2,4-5H3,(H,33,34,35);5-17,19H,1-3H3,(H,32,33,34);4-17,35H,1-2H3,(H,31,32,33)/t20-;19-;17-/m000/s1
• InChIKey: QYLICYFXZIBMIC-IPMBJGBTSA-N
• XLogP: 18.31
• TPSA: 241.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.68
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The IUPAC name of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one (CID 160554053) is 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(C)nc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(O)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The InChIKey is QYLICYFXZIBMIC-IPMBJGBTSA-N. The full InChI is InChI=1S/C31H28N6O.C29H24N6O.C28H22N6O2/c1-20(34-30-27(32-3)19-33-21(2)35-30)28-18-23-10-9-13-26(22-14-16-24(17-15-22)36(4)5)29(23)31(38)37(28)25-11-7-6-8-12-25;1-18-13-14-22(16-31-18)24-12-8-9-21-15-26(19(2)33-28-25(30-4)17-32-20(3)34-28)35(29(36)27(21)24)23-10-6-5-7-11-23;1-17(32-27-24(29-3)16-31-18(2)33-27)25-13-19-8-7-11-23(20-12-22(35)15-30-14-20)26(19)28(36)34(25)21-9-5-4-6-10-21/h6-20H,1-2,4-5H3,(H,33,34,35);5-17,19H,1-3H3,(H,32,33,34);4-17,35H,1-2H3,(H,31,32,33)/t20-;19-;17-/m000/s1.

What are the key properties of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?

8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 1447.68 g/mol, XLogP of 18.31, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(5-hydroxy-3-pyridinyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160554053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).