tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C23H31N3O5 — CID 155089782

About tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155089782) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 155089782
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CCOC(=O)/C(C)=C/c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cc1
• InChI: InChI=1S/C23H31N3O5/c1-6-30-20(27)16(2)13-17-7-9-18(10-8-17)26-15-19-14-24(11-12-25(19)21(26)28)22(29)31-23(3,4)5/h7-10,13,19H,6,11-12,14-15H2,1-5H3/b16-13+
• InChIKey: CSKOOABWEIVUDC-DTQAZKPQSA-N
• XLogP: 3.51
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155089782) is tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CCOC(=O)/C(C)=C/c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cc1.

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

The InChIKey is CSKOOABWEIVUDC-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-6-30-20(27)16(2)13-17-7-9-18(10-8-17)26-15-19-14-24(11-12-25(19)21(26)28)22(29)31-23(3,4)5/h7-10,13,19H,6,11-12,14-15H2,1-5H3/b16-13+.

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

tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155089782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).