4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C30H32N8O3 — CID 146508336

About 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146508336) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 146508336
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: CN(C)C/C=C/C(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C30H32N8O3/c1-36(2)14-5-7-25(39)38-22(16-21-17-41-18-23(21)38)29-35-26(27-28(31)33-13-15-37(27)29)19-8-10-20(11-9-19)30(40)34-24-6-3-4-12-32-24/h3-13,15,21-23H,14,16-18H2,1-2H3,(H2,31,33)(H,32,34,40)/b7-5+/t21-,22-,23+/m0/s1
• InChIKey: GKBXIWCTAYLGNK-MHDTXXPFSA-N
• XLogP: 3.03
• TPSA: 130.98 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	552.64
LogP ≤ 5	3.03
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-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146508336) is 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CN(C)C/C=C/C(=O)N1[C@@H]2COC[C@@H]2C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is GKBXIWCTAYLGNK-MHDTXXPFSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-36(2)14-5-7-25(39)38-22(16-21-17-41-18-23(21)38)29-35-26(27-28(31)33-13-15-37(27)29)19-8-10-20(11-9-19)30(40)34-24-6-3-4-12-32-24/h3-13,15,21-23H,14,16-18H2,1-2H3,(H2,31,33)(H,32,34,40)/b7-5+/t21-,22-,23+/m0/s1.

What are the key properties of 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 552.64 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146508336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).