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

C28H23N7O2 — CID 158083838

About 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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 158083838) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one
• PubChem CID: 158083838
• Molecular Formula: C28H23N7O2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.19
• IUPAC Name: 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnnc(OC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H23N7O2/c1-17(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/h5-17H,1-2,4H3,(H,30,32,33)/t17-/m0/s1
• InChIKey: RSHOLTZSZAMVHA-KRWDZBQOSA-N
• XLogP: 5.28
• TPSA: 99.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one (CID 158083838) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one.

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

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

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

The InChIKey is RSHOLTZSZAMVHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-17(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/h5-17H,1-2,4H3,(H,30,32,33)/t17-/m0/s1.

What are the key properties of 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-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 489.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158083838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).