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

C21H24N4O4 — CID 155496107

IUPACmethyl (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
SMILESCCn1nccc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H24N4O4/c1-3-24-17(9-10-22-24)20(27)23-12-15-11-16(21(28)29-2)19(25(15)18(26)13-23)14-7-5-4-6-8-14/h4-10,15-16,19H,3,11-13H2,1-2H3/t15-,16-,19-/m0/s1
InChIKeyOHJMMFRQVSTNHY-BXWFABGCSA-N
MW396.45 g/mol
LogP1.49
Rot. Bonds4

About 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

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 (PubChem CID 155496107) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155496107
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl (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
SMILESCCn1nccc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H24N4O4/c1-3-24-17(9-10-22-24)20(27)23-12-15-11-16(21(28)29-2)19(25(15)18(26)13-23)14-7-5-4-6-8-14/h4-10,15-16,19H,3,11-13H2,1-2H3/t15-,16-,19-/m0/s1
InChIKeyOHJMMFRQVSTNHY-BXWFABGCSA-N
XLogP1.49
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[3-(2-methylpyrazol-3-yl)propanoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155506002
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-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155495497
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nccc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is OHJMMFRQVSTNHY-BXWFABGCSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-24-17(9-10-22-24)20(27)23-12-15-11-16(21(28)29-2)19(25(15)18(26)13-23)14-7-5-4-6-8-14/h4-10,15-16,19H,3,11-13H2,1-2H3/t15-,16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155496107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).