tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C24H26N4O4 — CID 137385371

About tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 137385371) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 137385371
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C[C@@H]2C1
• InChI: InChI=1S/C24H26N4O4/c1-24(2,3)32-23(30)26-12-13-27-19(15-26)16-28(22(27)29)18-6-10-21(11-7-18)31-20-8-4-17(14-25)5-9-20/h4-11,19H,12-13,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: QOPHXAMRJYMSCB-IBGZPJMESA-N
• XLogP: 4.21
• TPSA: 86.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 137385371) is tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C[C@@H]2C1.

What is the InChIKey of tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is QOPHXAMRJYMSCB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24(2,3)32-23(30)26-12-13-27-19(15-26)16-28(22(27)29)18-6-10-21(11-7-18)31-20-8-4-17(14-25)5-9-20/h4-11,19H,12-13,15-16H2,1-3H3/t19-/m0/s1.

What are the key properties of tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 137385371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).