1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one

C26H23N5O2 — CID 146176995

IUPAC1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CC21c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23N5O2/c1-2-21(32)31-14-12-18-16-26(18,31)25-29-22(23-24(27)28-13-15-30(23)25)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,13,15,18H,1,12,14,16H2,(H2,27,28)
InChIKeyCETHRCKQBMQURY-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.40
Rot. Bonds5

About 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one

1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one (PubChem CID 146176995) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
PubChem CID146176995
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CC21c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23N5O2/c1-2-21(32)31-14-12-18-16-26(18,31)25-29-22(23-24(27)28-13-15-30(23)25)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,13,15,18H,1,12,14,16H2,(H2,27,28)
InChIKeyCETHRCKQBMQURY-UHFFFAOYSA-N
XLogP4.40
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one (CID 146176995) is 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC2CC21c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?
The InChIKey is CETHRCKQBMQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-2-21(32)31-14-12-18-16-26(18,31)25-29-22(23-24(27)28-13-15-30(23)25)17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-11,13,15,18H,1,12,14,16H2,(H2,27,28).
What are the key properties of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one?
1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one has a molecular weight of 437.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146176995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).