[cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile

C26H26BN5O2 — CID 168977180

About [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile

[cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile (PubChem CID 168977180) has the molecular formula C26H26BN5O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile.

Molecular Properties

• Compound Name: [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
• PubChem CID: 168977180
• Molecular Formula: C26H26BN5O2
• Molecular Weight: 451.34 g/mol
• Exact Mass: 451.22
• IUPAC Name: [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
• SMILES: Cc1nc2c(C)c(O)c(-c3ccc4nc(N5CCC(B(C#N)C6CCC6)C5)ccc4n3)cc2o1
• InChI: InChI=1S/C26H26BN5O2/c1-15-25-23(34-16(2)29-25)12-19(26(15)33)20-6-7-22-21(30-20)8-9-24(31-22)32-11-10-18(13-32)27(14-28)17-4-3-5-17/h6-9,12,17-18,33H,3-5,10-11,13H2,1-2H3
• InChIKey: SUPCMEHNEWPSEW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 99.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?

The IUPAC name of [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile (CID 168977180) is [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile.

What is the SMILES notation for [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?

The canonical SMILES for [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile is Cc1nc2c(C)c(O)c(-c3ccc4nc(N5CCC(B(C#N)C6CCC6)C5)ccc4n3)cc2o1.

What is the InChIKey of [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?

The InChIKey is SUPCMEHNEWPSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BN5O2/c1-15-25-23(34-16(2)29-25)12-19(26(15)33)20-6-7-22-21(30-20)8-9-24(31-22)32-11-10-18(13-32)27(14-28)17-4-3-5-17/h6-9,12,17-18,33H,3-5,10-11,13H2,1-2H3.

What are the key properties of [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?

[cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile has a molecular weight of 451.34 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile is sourced from PubChem (CID 168977180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).