8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one

C86H72N20O4 — CID 158083836

About 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one

8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 158083836) has the molecular formula C86H72N20O4 and a molecular weight of 1449.66 g/mol. Its IUPAC name is 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one
• PubChem CID: 158083836
• Molecular Formula: C86H72N20O4
• Molecular Weight: 1449.66 g/mol
• Exact Mass: 1448.60
• IUPAC Name: 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(CC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnnc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnnc(OC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H26N6O.C28H23N7O2.C28H23N7O/c1-5-23-16-21(14-15-32-23)25-13-9-10-22-17-27(19(2)34-29-26(31-4)18-33-20(3)35-29)36(30(37)28(22)25)24-11-7-6-8-12-24;1-17(32-27-23(29-3)16-30-18(2)33-27)24-13-19-9-8-12-22(20-14-25(37-4)34-31-15-20)26(19)28(36)35(24)21-10-6-5-7-11-21;1-17-13-21(15-31-34-17)23-12-8-9-20-14-25(18(2)32-27-24(29-4)16-30-19(3)33-27)35(28(36)26(20)23)22-10-6-5-7-11-22/h6-19H,5H2,1-3H3,(H,33,34,35);5-17H,1-2,4H3,(H,30,32,33);5-16,18H,1-3H3,(H,30,32,33)/t19-;17-;18-/m000/s1
• InChIKey: FNGVVISPXHBVGB-GMNDQONDSA-N
• XLogP: 17.29
• TPSA: 266.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.66
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one (CID 158083836) is 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one.

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

The canonical SMILES for 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(CC)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnnc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnnc(OC)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one?

The InChIKey is FNGVVISPXHBVGB-GMNDQONDSA-N. The full InChI is InChI=1S/C30H26N6O.C28H23N7O2.C28H23N7O/c1-5-23-16-21(14-15-32-23)25-13-9-10-22-17-27(19(2)34-29-26(31-4)18-33-20(3)35-29)36(30(37)28(22)25)24-11-7-6-8-12-24;1-17(32-27-23(29-3)16-30-18(2)33-27)24-13-19-9-8-12-22(20-14-25(37-4)34-31-15-20)26(19)28(36)35(24)21-10-6-5-7-11-21;1-17-13-21(15-31-34-17)23-12-8-9-20-14-25(18(2)32-27-24(29-4)16-30-19(3)33-27)35(28(36)26(20)23)22-10-6-5-7-11-22/h6-19H,5H2,1-3H3,(H,33,34,35);5-17H,1-2,4H3,(H,30,32,33);5-16,18H,1-3H3,(H,30,32,33)/t19-;17-;18-/m000/s1.

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

8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 1449.66 g/mol, XLogP of 17.29, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-ethyl-4-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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methylpyridazin-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158083836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).