5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate

C56H70Br2N12O15 — CID 159221369

About 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate

5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate (PubChem CID 159221369) has the molecular formula C56H70Br2N12O15 and a molecular weight of 1311.05 g/mol. Its IUPAC name is 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate
• PubChem CID: 159221369
• Molecular Formula: C56H70Br2N12O15
• Molecular Weight: 1311.05 g/mol
• Exact Mass: 1308.35
• IUPAC Name: 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)NCC2C1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CC3CCCCN3C2=O)cn1.COC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cn1.O=C(O)c1ccc(Br)cn1
• InChI: InChI=1S/C18H24N4O5.C14H17N3O3.C11H19N3O3.C7H6BrNO2.C6H4BrNO2/c1-18(2,3)27-17(25)20-7-8-21-13(10-20)11-22(16(21)24)12-5-6-14(19-9-12)15(23)26-4;1-20-13(18)12-6-5-10(8-15-12)17-9-11-4-2-3-7-16(11)14(17)19;1-11(2,3)17-10(16)13-4-5-14-8(7-13)6-12-9(14)15;1-11-7(10)6-3-2-5(8)4-9-6;7-4-1-2-5(6(9)10)8-3-4/h5-6,9,13H,7-8,10-11H2,1-4H3;5-6,8,11H,2-4,7,9H2,1H3;8H,4-7H2,1-3H3,(H,12,15);2-4H,1H3;1-3H,(H,9,10)
• InChIKey: KRSQOSZESGTGBX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 306.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.05
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate?

The IUPAC name of 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate (CID 159221369) is 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate.

What is the SMILES notation for 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate?

The canonical SMILES for 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)NCC2C1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CC3CCCCN3C2=O)cn1.COC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cn1.O=C(O)c1ccc(Br)cn1.

What is the InChIKey of 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate?

The InChIKey is KRSQOSZESGTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5.C14H17N3O3.C11H19N3O3.C7H6BrNO2.C6H4BrNO2/c1-18(2,3)27-17(25)20-7-8-21-13(10-20)11-22(16(21)24)12-5-6-14(19-9-12)15(23)26-4;1-20-13(18)12-6-5-10(8-15-12)17-9-11-4-2-3-7-16(11)14(17)19;1-11(2,3)17-10(16)13-4-5-14-8(7-13)6-12-9(14)15;1-11-7(10)6-3-2-5(8)4-9-6;7-4-1-2-5(6(9)10)8-3-4/h5-6,9,13H,7-8,10-11H2,1-4H3;5-6,8,11H,2-4,7,9H2,1H3;8H,4-7H2,1-3H3,(H,12,15);2-4H,1H3;1-3H,(H,9,10).

What are the key properties of 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate?

5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate has a molecular weight of 1311.05 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-2-carboxylic acid;tert-butyl 2-(6-methoxycarbonyl-3-pyridinyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;tert-butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159221369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).