1-[(1R,2S,5S)-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 146177184

IUPAC1-[(1R,2S,5S)-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
SMILESCC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=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
InChIKeyATLHWPQNPCJFIK-RCXAUAJHSA-N
MW505.62 g/mol
LogP4.41
Rot. Bonds4

About 1-[(1R,2S,5S)-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-[(1R,2S,5S)-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 146177184) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-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 Name1-[(1R,2S,5S)-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 CID146177184
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name1-[(1R,2S,5S)-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
SMILESCC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=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
InChIKeyATLHWPQNPCJFIK-RCXAUAJHSA-N
XLogP4.41
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,5S)-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 with MolForge

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Related Compounds

3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 10620542
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10766154
1-[4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-hydroxy-4,4,4-trifluoro-3-phenylbutan-1-one
CID 10789529
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
US10214546, Example 6
CID 121456489
US10214546, Example 7
CID 121456498
US10214546, Example 159
CID 121456519
US10214546, Example 192
CID 121456533
US10214546, Example 144
CID 121456554
US10214546, Example 201
CID 121456572
US10214546, Example 4
CID 121457295

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S)-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-[(1R,2S,5S)-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 146177184) is 1-[(1R,2S,5S)-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-[(1R,2S,5S)-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-[(1R,2S,5S)-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)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C.
What is the InChIKey of 1-[(1R,2S,5S)-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-RCXAUAJHSA-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-[(1R,2S,5S)-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-[(1R,2S,5S)-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-[(1R,2S,5S)-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 146177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).