1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one

C31H31N5O2 — CID 146177226

About 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one

1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one (PubChem CID 146177226) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
• PubChem CID: 146177226
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CC2C([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C
• InChI: InChI=1S/C31H31N5O2/c1-5-9-23(37)36-18-22-24(30(22,2)3)26(36)29-34-25(27-28(32)33-16-17-35(27)29)19-12-14-21(15-13-19)31(4,38)20-10-7-6-8-11-20/h6-8,10-17,22,24,26,38H,18H2,1-4H3,(H2,32,33)/t22?,24?,26-,31?/m0/s1
• InChIKey: ATLHWPQNPCJFIK-NUUZTHNPSA-N
• XLogP: 4.41
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one (CID 146177226) is 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one is CC#CC(=O)N1CC2C([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C.

What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?

The InChIKey is ATLHWPQNPCJFIK-NUUZTHNPSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-5-9-23(37)36-18-22-24(30(22,2)3)26(36)29-34-25(27-28(32)33-16-17-35(27)29)19-12-14-21(15-13-19)31(4,38)20-10-7-6-8-11-20/h6-8,10-17,22,24,26,38H,18H2,1-4H3,(H2,32,33)/t22?,24?,26-,31?/m0/s1.

What are the key properties of 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?

1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one has a molecular weight of 505.62 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one is sourced from PubChem (CID 146177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).