4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C30H30N8O3 — CID 135254735

About 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135254735) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 135254735
• Molecular Formula: C30H30N8O3
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: CC(C)/C=C(/N=O)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C30H30N8O3/c1-18(2)15-21(36-41)29(40)38-17-30(10-11-30)16-22(38)27-35-24(25-26(31)33-13-14-37(25)27)19-6-8-20(9-7-19)28(39)34-23-5-3-4-12-32-23/h3-9,12-15,18,22H,10-11,16-17H2,1-2H3,(H2,31,33)(H,32,34,39)/b21-15+/t22-/m0/s1
• InChIKey: GVKMEJVSDZWLSS-VAZXNAHHSA-N
• XLogP: 4.99
• TPSA: 147.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135254735) is 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC(C)/C=C(/N=O)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is GVKMEJVSDZWLSS-VAZXNAHHSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-18(2)15-21(36-41)29(40)38-17-30(10-11-30)16-22(38)27-35-24(25-26(31)33-13-14-37(25)27)19-6-8-20(9-7-19)28(39)34-23-5-3-4-12-32-23/h3-9,12-15,18,22H,10-11,16-17H2,1-2H3,(H2,31,33)(H,32,34,39)/b21-15+/t22-/m0/s1.

What are the key properties of 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 550.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(6S)-5-[(E)-4-methyl-2-nitrosopent-2-enoyl]-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).