1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C29H27N7O3 — CID 159894067

About 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 159894067) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 159894067
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2C[C@H]1C(c1nc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3c(N)nccn13)N2C(C)=O
• InChI: InChI=1S/C29H27N7O3/c1-3-24(39)35-16-21-15-22(35)26(36(21)17(2)37)29-33-25(27-28(30)32-12-13-34(27)29)19-9-7-18(8-10-19)23(38)14-20-6-4-5-11-31-20/h3-13,21-22,26H,1,14-16H2,2H3,(H2,30,32)/t21?,22-,26?/m0/s1
• InChIKey: SWRAOQHYHMZCND-HCYSDIRSSA-N
• XLogP: 2.86
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 159894067) is 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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)N1CC2C[C@H]1C(c1nc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3c(N)nccn13)N2C(C)=O.

What is the InChIKey of 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is SWRAOQHYHMZCND-HCYSDIRSSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-3-24(39)35-16-21-15-22(35)26(36(21)17(2)37)29-33-25(27-28(30)32-12-13-34(27)29)19-9-7-18(8-10-19)23(38)14-20-6-4-5-11-31-20/h3-13,21-22,26H,1,14-16H2,2H3,(H2,30,32)/t21?,22-,26?/m0/s1.

What are the key properties of 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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 521.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]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 159894067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).