N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

C18H23N3O4 — CID 171326129

IUPACN-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CC(=O)N3C[C@@H](NC(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4/c1-12(22)19-14-8-15-10-20(11-18(24)21(15)9-14)17(23)7-13-3-5-16(25-2)6-4-13/h3-6,14-15H,7-11H2,1-2H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyUNRRHCUXQUWBOO-GJZGRUSLSA-N
MW345.40 g/mol
LogP0.19
Rot. Bonds4

About N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (PubChem CID 171326129) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
PubChem CID171326129
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CC(=O)N3C[C@@H](NC(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4/c1-12(22)19-14-8-15-10-20(11-18(24)21(15)9-14)17(23)7-13-3-5-16(25-2)6-4-13/h3-6,14-15H,7-11H2,1-2H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyUNRRHCUXQUWBOO-GJZGRUSLSA-N
XLogP0.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The IUPAC name of N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (CID 171326129) is N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide.
What is the SMILES notation for N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The canonical SMILES for N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide is COc1ccc(CC(=O)N2CC(=O)N3C[C@@H](NC(C)=O)C[C@H]3C2)cc1.
What is the InChIKey of N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The InChIKey is UNRRHCUXQUWBOO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(22)19-14-8-15-10-20(11-18(24)21(15)9-14)17(23)7-13-3-5-16(25-2)6-4-13/h3-6,14-15H,7-11H2,1-2H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide has a molecular weight of 345.40 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-[2-(4-methoxyphenyl)acetyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide is sourced from PubChem (CID 171326129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).