8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one

C22H24ClN5O — CID 159838808

About 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one

8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one (PubChem CID 159838808) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one
• PubChem CID: 159838808
• Molecular Formula: C22H24ClN5O
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.17
• IUPAC Name: 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CC(C)(C)C
• InChI: InChI=1S/C22H24ClN5O/c1-13(26-20-17(24-6)11-25-14(2)27-20)18-10-15-8-7-9-16(23)19(15)21(29)28(18)12-22(3,4)5/h7-11,13H,12H2,1-5H3,(H,25,26,27)/t13-/m0/s1
• InChIKey: LRLGFNXZQQVNQY-ZDUSSCGKSA-N
• XLogP: 5.52
• TPSA: 64.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one (CID 159838808) is 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CC(C)(C)C.

What is the InChIKey of 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one?

The InChIKey is LRLGFNXZQQVNQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-13(26-20-17(24-6)11-25-14(2)27-20)18-10-15-8-7-9-16(23)19(15)21(29)28(18)12-22(3,4)5/h7-11,13H,12H2,1-5H3,(H,25,26,27)/t13-/m0/s1.

What are the key properties of 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one?

8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one has a molecular weight of 409.92 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 159838808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).