tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C25H33ClN4O6 — CID 71710925

About tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 71710925) has the molecular formula C25H33ClN4O6 and a molecular weight of 521.01 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 71710925
• Molecular Formula: C25H33ClN4O6
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.21
• IUPAC Name: tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)N(OC(=O)N3CCC(CCc4ccc(Cl)cc4)CC3)C(=O)C2C1
• InChI: InChI=1S/C25H33ClN4O6/c1-25(2,3)35-23(33)28-14-15-29-20(16-28)21(31)30(22(29)32)36-24(34)27-12-10-18(11-13-27)5-4-17-6-8-19(26)9-7-17/h6-9,18,20H,4-5,10-16H2,1-3H3
• InChIKey: AZRWYMZCYCWVSN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 99.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 71710925) is tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)N(OC(=O)N3CCC(CCc4ccc(Cl)cc4)CC3)C(=O)C2C1.

What is the InChIKey of tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is AZRWYMZCYCWVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O6/c1-25(2,3)35-23(33)28-14-15-29-20(16-28)21(31)30(22(29)32)36-24(34)27-12-10-18(11-13-27)5-4-17-6-8-19(26)9-7-17/h6-9,18,20H,4-5,10-16H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 521.01 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]piperidine-1-carbonyl]oxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 71710925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).