1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one

C29H27N5O2 — CID 135254931

IUPAC1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21
InChIInChI=1S/C29H27N5O2/c1-3-7-24(35)34-22-16-19(22)17-23(34)28-32-25(26-27(30)31-14-15-33(26)28)18-10-12-21(13-11-18)29(2,36)20-8-5-4-6-9-20/h4-6,8-15,19,22-23,36H,16-17H2,1-2H3,(H2,30,31)
InChIKeyBYQHJNDYOZVXRB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.92
Rot. Bonds4

About 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one

1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (PubChem CID 135254931) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
PubChem CID135254931
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21
InChIInChI=1S/C29H27N5O2/c1-3-7-24(35)34-22-16-19(22)17-23(34)28-32-25(26-27(30)31-14-15-33(26)28)18-10-12-21(13-11-18)29(2,36)20-8-5-4-6-9-20/h4-6,8-15,19,22-23,36H,16-17H2,1-2H3,(H2,30,31)
InChIKeyBYQHJNDYOZVXRB-UHFFFAOYSA-N
XLogP3.92
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one (CID 135254931) is 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)CC2CC21.
What is the InChIKey of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?
The InChIKey is BYQHJNDYOZVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-3-7-24(35)34-22-16-19(22)17-23(34)28-32-25(26-27(30)31-14-15-33(26)28)18-10-12-21(13-11-18)29(2,36)20-8-5-4-6-9-20/h4-6,8-15,19,22-23,36H,16-17H2,1-2H3,(H2,30,31).
What are the key properties of 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one?
1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one has a molecular weight of 477.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 135254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).