4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C30H29N7O3 — CID 165410896

About 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410896) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410896
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CNC[C@@H](O)COc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
• InChI: InChI=1S/C30H29N7O3/c1-32-14-22(38)16-40-23-7-6-20-15-37(30(39)25(20)12-23)28-11-21(10-27(34-28)19-4-5-19)24-8-3-18(13-31)9-26(24)29-35-33-17-36(29)2/h3,6-12,17,19,22,32,38H,4-5,14-16H2,1-2H3/t22-/m1/s1
• InChIKey: ZBWWXKBWNGPMGF-JOCHJYFZSA-N
• XLogP: 3.41
• TPSA: 129.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410896) is 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CNC[C@@H](O)COc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.

What is the InChIKey of 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is ZBWWXKBWNGPMGF-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-32-14-22(38)16-40-23-7-6-20-15-37(30(39)25(20)12-23)28-11-21(10-27(34-28)19-4-5-19)24-8-3-18(13-31)9-26(24)29-35-33-17-36(29)2/h3,6-12,17,19,22,32,38H,4-5,14-16H2,1-2H3/t22-/m1/s1.

What are the key properties of 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 535.61 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).