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

C22H23N3O4 — CID 155495497

IUPACmethyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-14-8-9-16(11-23-14)21(27)24-12-17-10-18(22(28)29-2)20(25(17)19(26)13-24)15-6-4-3-5-7-15/h3-9,11,17-18,20H,10,12-13H2,1-2H3/t17-,18-,20-/m0/s1
InChIKeyVWQAWLGQXIRMMB-BJLQDIEVSA-N
MW393.44 g/mol
LogP1.98
Rot. Bonds3

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

methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155495497) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155495497
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-14-8-9-16(11-23-14)21(27)24-12-17-10-18(22(28)29-2)20(25(17)19(26)13-24)15-6-4-3-5-7-15/h3-9,11,17-18,20H,10,12-13H2,1-2H3/t17-,18-,20-/m0/s1
InChIKeyVWQAWLGQXIRMMB-BJLQDIEVSA-N
XLogP1.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

methyl (6R,7S,8aS)-2-(1,5-dimethylpyrazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155505649
methyl (6R,7S,8aS)-2-(1,2-oxazole-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155496512
methyl (6R,7S,8aS)-2-(2-fluorobenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154820289
methyl (6R,7S,8aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154815986
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
methyl (6R,7S,8aS)-2-(2-ethylpyrazole-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155496107
methyl (6R,7S,8aS)-2-[2-(dimethylamino)acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155915658
methyl (6R,7S,8aS)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154819150
methyl (6R,7S,8aS)-2-(2-fluoro-4-hydroxybenzoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154815867
methyl (6R,7S,8aS)-2-(2-acetamido-2-methylpropanoyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155493496
methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155510213
methyl (6R,7S,8aS)-4-oxo-2-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155499356

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155495497) is methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is VWQAWLGQXIRMMB-BJLQDIEVSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-8-9-16(11-23-14)21(27)24-12-17-10-18(22(28)29-2)20(25(17)19(26)13-24)15-6-4-3-5-7-15/h3-9,11,17-18,20H,10,12-13H2,1-2H3/t17-,18-,20-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155495497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).