acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C24H27N3O7 — CID 163334736

About acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 163334736) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
• PubChem CID: 163334736
• Molecular Formula: C24H27N3O7
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.18
• IUPAC Name: acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
• SMILES: CC(=O)O.COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC(=O)N2[C@H]1c1ccccc1
• InChI: InChI=1S/C22H23N3O5.C2H4O2/c1-23-9-8-15(10-18(23)26)21(28)24-12-16-11-17(22(29)30-2)20(25(16)19(27)13-24)14-6-4-3-5-7-14;1-2(3)4/h3-10,16-17,20H,11-13H2,1-2H3;1H3,(H,3,4)/t16-,17-,20-;/m0./s1
• InChIKey: ZHZRXSWYRCQSIS-KYCOEFPESA-N
• XLogP: 1.06
• TPSA: 126.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?

The IUPAC name of acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 163334736) is acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

What is the SMILES notation for acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?

The canonical SMILES for acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC(=O)O.COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC(=O)N2[C@H]1c1ccccc1.

What is the InChIKey of acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?

The InChIKey is ZHZRXSWYRCQSIS-KYCOEFPESA-N. The full InChI is InChI=1S/C22H23N3O5.C2H4O2/c1-23-9-8-15(10-18(23)26)21(28)24-12-16-11-17(22(29)30-2)20(25(16)19(27)13-24)14-6-4-3-5-7-14;1-2(3)4/h3-10,16-17,20H,11-13H2,1-2H3;1H3,(H,3,4)/t16-,17-,20-;/m0./s1.

What are the key properties of acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?

acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl (6R,7S,8aS)-2-(1-methyl-2-oxopyridine-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 163334736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).