1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

C29H29N5O2 — CID 135254738

About 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (PubChem CID 135254738) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
• PubChem CID: 135254738
• Molecular Formula: C29H29N5O2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.23
• IUPAC Name: 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C29H29N5O2/c1-3-23(35)34-18-29(13-14-29)17-22(34)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20/h3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31)
• InChIKey: DCLZJQNAXCJQSK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (CID 135254738) is 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.

What is the InChIKey of 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

The InChIKey is DCLZJQNAXCJQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-3-23(35)34-18-29(13-14-29)17-22(34)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20/h3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31).

What are the key properties of 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?

1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one has a molecular weight of 479.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 135254738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).