methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C20H24BrN3O3 — CID 126543161

IUPACmethyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CC(=O)N2[C@@H](CC[C@H]2/C(C)=N/C=C(\C)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN3O3/c1-13(15-4-6-16(21)7-5-15)10-22-14(2)18-9-8-17-11-23(20(26)27-3)12-19(25)24(17)18/h4-7,10,17-18H,8-9,11-12H2,1-3H3/b13-10+,22-14+/t17-,18-/m0/s1
InChIKeyBXBHWUJIBYNKFH-PIDCKTNYSA-N
MW434.33 g/mol
LogP3.71
Rot. Bonds3

About methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 126543161) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID126543161
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Namemethyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CC(=O)N2[C@@H](CC[C@H]2/C(C)=N/C=C(\C)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN3O3/c1-13(15-4-6-16(21)7-5-15)10-22-14(2)18-9-8-17-11-23(20(26)27-3)12-19(25)24(17)18/h4-7,10,17-18H,8-9,11-12H2,1-3H3/b13-10+,22-14+/t17-,18-/m0/s1
InChIKeyBXBHWUJIBYNKFH-PIDCKTNYSA-N
XLogP3.71
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 126543161) is methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2/C(C)=N/C=C(\C)c2ccc(Br)cc2)C1.
What is the InChIKey of methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is BXBHWUJIBYNKFH-PIDCKTNYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-13(15-4-6-16(21)7-5-15)10-22-14(2)18-9-8-17-11-23(20(26)27-3)12-19(25)24(17)18/h4-7,10,17-18H,8-9,11-12H2,1-3H3/b13-10+,22-14+/t17-,18-/m0/s1.
What are the key properties of methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 126543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).