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

C22H31N3O4 — CID 171143198

IUPACN-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-14(2)9-20-22(28)24-12-17(23-15(3)26)11-18(24)13-25(20)21(27)10-16-5-7-19(29-4)8-6-16/h5-8,14,17-18,20H,9-13H2,1-4H3,(H,23,26)
InChIKeyHJTWPJUTKLSDLJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.60
Rot. Bonds6

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

N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (PubChem CID 171143198) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
PubChem CID171143198
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-14(2)9-20-22(28)24-12-17(23-15(3)26)11-18(24)13-25(20)21(27)10-16-5-7-19(29-4)8-6-16/h5-8,14,17-18,20H,9-13H2,1-4H3,(H,23,26)
InChIKeyHJTWPJUTKLSDLJ-UHFFFAOYSA-N
XLogP1.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The IUPAC name of N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (CID 171143198) is N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide.
What is the SMILES notation for N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The canonical SMILES for N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide is COc1ccc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc1.
What is the InChIKey of N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The InChIKey is HJTWPJUTKLSDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14(2)9-20-22(28)24-12-17(23-15(3)26)11-18(24)13-25(20)21(27)10-16-5-7-19(29-4)8-6-16/h5-8,14,17-18,20H,9-13H2,1-4H3,(H,23,26).
What are the key properties of N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide is sourced from PubChem (CID 171143198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).