2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione

C36H28N6O3 — CID 58034624

About 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione

2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034624) has the molecular formula C36H28N6O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• PubChem CID: 58034624
• Molecular Formula: C36H28N6O3
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• SMILES: C=C(C)c1cc2ncc3nc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
• InChI: InChI=1S/C36H28N6O3/c1-21(2)27-17-29-37-18-28-32(42(29)40-27)39-31(30(38-28)22-9-5-4-6-10-22)23-13-15-24(16-14-23)36(19-35(3,45)20-36)41-33(43)25-11-7-8-12-26(25)34(41)44/h4-18,45H,1,19-20H2,2-3H3
• InChIKey: HOCNYYXSUZETRA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 113.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034624) is 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione is C=C(C)c1cc2ncc3nc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.

What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The InChIKey is HOCNYYXSUZETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6O3/c1-21(2)27-17-29-37-18-28-32(42(29)40-27)39-31(30(38-28)22-9-5-4-6-10-22)23-13-15-24(16-14-23)36(19-35(3,45)20-36)41-33(43)25-11-7-8-12-26(25)34(41)44/h4-18,45H,1,19-20H2,2-3H3.

What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 592.66 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-3-methyl-1-[4-(7-phenyl-2-prop-1-en-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).