tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C25H31N5O7 — CID 118525592

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

tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 118525592) has the molecular formula C25H31N5O7 and a molecular weight of 513.55 g/mol. Its IUPAC name is tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 118525592
• Molecular Formula: C25H31N5O7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: C#CCOc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(C(=O)OC(C)(C)C)CCN4C3=O)CC2)cc1
• InChI: InChI=1S/C25H31N5O7/c1-5-16-35-19-8-6-18(7-9-19)26-10-12-27(13-11-26)24(34)37-30-21(31)20-17-28(14-15-29(20)22(30)32)23(33)36-25(2,3)4/h1,6-9,20H,10-17H2,2-4H3
• InChIKey: AOWBXIFMVWGMPL-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 112.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 118525592) is tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

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

The canonical SMILES for tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is C#CCOc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(C(=O)OC(C)(C)C)CCN4C3=O)CC2)cc1.

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

The InChIKey is AOWBXIFMVWGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7/c1-5-16-35-19-8-6-18(7-9-19)26-10-12-27(13-11-26)24(34)37-30-21(31)20-17-28(14-15-29(20)22(30)32)23(33)36-25(2,3)4/h1,6-9,20H,10-17H2,2-4H3.

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

tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118525592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).