(6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C21H28N4O4 — CID 154819362

About (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 154819362) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

• Compound Name: (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
• PubChem CID: 154819362
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
• SMILES: CC[C@H]1[C@@H](C(=O)N2Cc3cnc(C)cc3C2)C[C@H]2CN(C(=O)COC)CC(=O)N21
• InChI: InChI=1S/C21H28N4O4/c1-4-18-17(21(28)24-8-14-5-13(2)22-7-15(14)9-24)6-16-10-23(20(27)12-29-3)11-19(26)25(16)18/h5,7,16-18H,4,6,8-12H2,1-3H3/t16-,17-,18-/m0/s1
• InChIKey: YEMSIGNVYFCQOW-BZSNNMDCSA-N
• XLogP: 0.72
• TPSA: 83.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The IUPAC name of (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 154819362) is (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

What is the SMILES notation for (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The canonical SMILES for (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CC[C@H]1[C@@H](C(=O)N2Cc3cnc(C)cc3C2)C[C@H]2CN(C(=O)COC)CC(=O)N21.

What is the InChIKey of (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The InChIKey is YEMSIGNVYFCQOW-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-18-17(21(28)24-8-14-5-13(2)22-7-15(14)9-24)6-16-10-23(20(27)12-29-3)11-19(26)25(16)18/h5,7,16-18H,4,6,8-12H2,1-3H3/t16-,17-,18-/m0/s1.

What are the key properties of (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

(6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 400.48 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8aS)-6-ethyl-2-(2-methoxyacetyl)-7-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 154819362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).