4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H30N6O2 — CID 165411197

About 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411197) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165411197
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COCCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)c1)C2
• InChI: InChI=1S/C31H30N6O2/c1-36-19-34-35-30(36)29-11-20(16-32)4-8-27(29)25-13-24(22-6-7-22)14-26(15-25)37-18-23-5-3-21(12-28(23)31(37)38)17-33-9-10-39-2/h3-5,8,11-15,19,22,33H,6-7,9-10,17-18H2,1-2H3
• InChIKey: BBXLSFTVEOYNOX-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411197) is 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COCCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)c1)C2.

What is the InChIKey of 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is BBXLSFTVEOYNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-36-19-34-35-30(36)29-11-20(16-32)4-8-27(29)25-13-24(22-6-7-22)14-26(15-25)37-18-23-5-3-21(12-28(23)31(37)38)17-33-9-10-39-2/h3-5,8,11-15,19,22,33H,6-7,9-10,17-18H2,1-2H3.

What are the key properties of 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 518.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclopropyl-5-[5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).