1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C28H26N6O3 — CID 146177116

IUPAC1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C28H26N6O3/c1-3-23(36)34-19-15-22(33(16-19)17(2)35)25(34)28-31-24(26-27(29)30-13-14-32(26)28)18-9-11-21(12-10-18)37-20-7-5-4-6-8-20/h3-14,19,22,25H,1,15-16H2,2H3,(H2,29,30)/t19?,22-,25?/m0/s1
InChIKeyXWSMPKVTQOUCES-WQNVSQMQSA-N
MW494.56 g/mol
LogP3.83
Rot. Bonds5

About 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 146177116) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID146177116
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C28H26N6O3/c1-3-23(36)34-19-15-22(33(16-19)17(2)35)25(34)28-31-24(26-27(29)30-13-14-32(26)28)18-9-11-21(12-10-18)37-20-7-5-4-6-8-20/h3-14,19,22,25H,1,15-16H2,2H3,(H2,29,30)/t19?,22-,25?/m0/s1
InChIKeyXWSMPKVTQOUCES-WQNVSQMQSA-N
XLogP3.83
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 146177116) is 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)=O)C2.
What is the InChIKey of 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is XWSMPKVTQOUCES-WQNVSQMQSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-3-23(36)34-19-15-22(33(16-19)17(2)35)25(34)28-31-24(26-27(29)30-13-14-32(26)28)18-9-11-21(12-10-18)37-20-7-5-4-6-8-20/h3-14,19,22,25H,1,15-16H2,2H3,(H2,29,30)/t19?,22-,25?/m0/s1.
What are the key properties of 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 494.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-5-acetyl-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146177116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).