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

C22H30N2O3 — CID 154823959

IUPACmethyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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(CC3CCCCC3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-27-22(26)19-12-18-14-23(13-16-8-4-2-5-9-16)15-20(25)24(18)21(19)17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19,21H,2,4-5,8-9,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeySEQLOIRRHKORJB-ZJOUEHCJSA-N
MW370.49 g/mol
LogP3.01
Rot. Bonds4

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

methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154823959) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154823959
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namemethyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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(CC3CCCCC3)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-27-22(26)19-12-18-14-23(13-16-8-4-2-5-9-16)15-20(25)24(18)21(19)17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19,21H,2,4-5,8-9,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeySEQLOIRRHKORJB-ZJOUEHCJSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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-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
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 (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-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)-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-(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-[(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)-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
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-(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-(6-methylpyridine-3-carbonyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155495497

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154823959) is methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC3CCCCC3)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is SEQLOIRRHKORJB-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-22(26)19-12-18-14-23(13-16-8-4-2-5-9-16)15-20(25)24(18)21(19)17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19,21H,2,4-5,8-9,12-15H2,1H3/t18-,19-,21-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).