1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

C30H29N5O3 — CID 135254932

IUPAC1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H29N5O3/c1-3-7-24(36)35-23-14-15-30(35,19-38-18-23)28-33-25(26-27(31)32-16-17-34(26)28)20-10-12-22(13-11-20)29(2,37)21-8-5-4-6-9-21/h4-6,8-13,16-17,23,37H,14-15,18-19H2,1-2H3,(H2,31,32)
InChIKeyLJVHTUHYVJBODC-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.47
Rot. Bonds4

About 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (PubChem CID 135254932) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
PubChem CID135254932
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H29N5O3/c1-3-7-24(36)35-23-14-15-30(35,19-38-18-23)28-33-25(26-27(31)32-16-17-34(26)28)20-10-12-22(13-11-20)29(2,37)21-8-5-4-6-9-21/h4-6,8-13,16-17,23,37H,14-15,18-19H2,1-2H3,(H2,31,32)
InChIKeyLJVHTUHYVJBODC-UHFFFAOYSA-N
XLogP3.47
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The IUPAC name of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (CID 135254932) is 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The canonical SMILES for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The InChIKey is LJVHTUHYVJBODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-3-7-24(36)35-23-14-15-30(35,19-38-18-23)28-33-25(26-27(31)32-16-17-34(26)28)20-10-12-22(13-11-20)29(2,37)21-8-5-4-6-9-21/h4-6,8-13,16-17,23,37H,14-15,18-19H2,1-2H3,(H2,31,32).
What are the key properties of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one has a molecular weight of 507.59 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is sourced from PubChem (CID 135254932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).