methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C24H28N4O4 — CID 154818546

IUPACmethyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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)CN(C)Cc3ccncc3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C24H28N4O4/c1-26(13-17-8-10-25-11-9-17)15-21(29)27-14-19-12-20(24(31)32-2)23(28(19)22(30)16-27)18-6-4-3-5-7-18/h3-11,19-20,23H,12-16H2,1-2H3/t19-,20-,23-/m0/s1
InChIKeyCUHYZXDSARACDB-JTAQYXEDSA-N
MW436.51 g/mol
LogP1.49
Rot. Bonds6

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

methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154818546) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154818546
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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)CN(C)Cc3ccncc3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C24H28N4O4/c1-26(13-17-8-10-25-11-9-17)15-21(29)27-14-19-12-20(24(31)32-2)23(28(19)22(30)16-27)18-6-4-3-5-7-18/h3-11,19-20,23H,12-16H2,1-2H3/t19-,20-,23-/m0/s1
InChIKeyCUHYZXDSARACDB-JTAQYXEDSA-N
XLogP1.49
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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-[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-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-(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-(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)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154823959
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-[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-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155508724
methyl (6S,7S,8aS)-2-[3-(benzenesulfonyl)propanoyl]-6-ethyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155505044
1-[1-[2-[benzyl(methyl)amino]acetyl]piperidin-3-yl]imidazolidin-2-one
CID 56821742
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154818546) is methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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-[methyl(pyridin-4-ylmethyl)amino]acetyl]-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)CN(C)Cc3ccncc3)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is CUHYZXDSARACDB-JTAQYXEDSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-26(13-17-8-10-25-11-9-17)15-21(29)27-14-19-12-20(24(31)32-2)23(28(19)22(30)16-27)18-6-4-3-5-7-18/h3-11,19-20,23H,12-16H2,1-2H3/t19-,20-,23-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 1.49, 6 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-[methyl(pyridin-4-ylmethyl)amino]acetyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154818546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).