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

C28H35N3O5 — CID 166779655

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

tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 166779655) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 166779655
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CCOC(=O)CCc1ccc(-c2ccc(N3CC4CN(C(=O)OC(C)(C)C)CCN4C3=O)cc2)cc1
• InChI: InChI=1S/C28H35N3O5/c1-5-35-25(32)15-8-20-6-9-21(10-7-20)22-11-13-23(14-12-22)31-19-24-18-29(16-17-30(24)26(31)33)27(34)36-28(2,3)4/h6-7,9-14,24H,5,8,15-19H2,1-4H3
• InChIKey: QBSJLZKEOYICLO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 166779655) is tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]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-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CCOC(=O)CCc1ccc(-c2ccc(N3CC4CN(C(=O)OC(C)(C)C)CCN4C3=O)cc2)cc1.

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

The InChIKey is QBSJLZKEOYICLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-5-35-25(32)15-8-20-6-9-21(10-7-20)22-11-13-23(14-12-22)31-19-24-18-29(16-17-30(24)26(31)33)27(34)36-28(2,3)4/h6-7,9-14,24H,5,8,15-19H2,1-4H3.

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

tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 166779655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).