methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C20H24N4O3 — CID 155505095

IUPACmethyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-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(Cc3cc(C)[nH]n3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-13-8-15(22-21-13)10-23-11-16-9-17(20(26)27-2)19(24(16)18(25)12-23)14-6-4-3-5-7-14/h3-8,16-17,19H,9-12H2,1-2H3,(H,21,22)/t16-,17-,19-/m0/s1
InChIKeyGBJDMDMYVJBRNT-LNLFQRSKSA-N
MW368.44 g/mol
LogP1.67
Rot. Bonds4

About methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155505095) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155505095
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-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(Cc3cc(C)[nH]n3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-13-8-15(22-21-13)10-23-11-16-9-17(20(26)27-2)19(24(16)18(25)12-23)14-6-4-3-5-7-14/h3-8,16-17,19H,9-12H2,1-2H3,(H,21,22)/t16-,17-,19-/m0/s1
InChIKeyGBJDMDMYVJBRNT-LNLFQRSKSA-N
XLogP1.67
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155505095) is methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-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(Cc3cc(C)[nH]n3)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is GBJDMDMYVJBRNT-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-8-15(22-21-13)10-23-11-16-9-17(20(26)27-2)19(24(16)18(25)12-23)14-6-4-3-5-7-14/h3-8,16-17,19H,9-12H2,1-2H3,(H,21,22)/t16-,17-,19-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155505095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).