N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

C23H33N3O5 — CID 171143211

IUPACN-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1cc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc(OC)c1
InChIInChI=1S/C23H33N3O5/c1-14(2)6-21-23(29)25-12-17(24-15(3)27)10-18(25)13-26(21)22(28)9-16-7-19(30-4)11-20(8-16)31-5/h7-8,11,14,17-18,21H,6,9-10,12-13H2,1-5H3,(H,24,27)
InChIKeyHJLLELLFSCBLFJ-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.61
Rot. Bonds7

About N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (PubChem CID 171143211) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-[2-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
PubChem CID171143211
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC NameN-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
SMILESCOc1cc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc(OC)c1
InChIInChI=1S/C23H33N3O5/c1-14(2)6-21-23(29)25-12-17(24-15(3)27)10-18(25)13-26(21)22(28)9-16-7-19(30-4)11-20(8-16)31-5/h7-8,11,14,17-18,21H,6,9-10,12-13H2,1-5H3,(H,24,27)
InChIKeyHJLLELLFSCBLFJ-UHFFFAOYSA-N
XLogP1.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(2-methoxyphenyl)propanoyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143210
N-[2-(2-ethylpyrazole-3-carbonyl)-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143218
N-[[(3S,7S,8aS)-7-acetamido-2-(2,2-dimethylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
CID 171155509
N-[(3S,6S)-1-[2-(4-methoxyphenyl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345648
N-[(3S,6R)-1-[2-(4-methoxyphenyl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345645
N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155565
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
(5S)-3-acetyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 90883366
N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 95968751
N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 11865868
N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155622
(2R,6R)-N-(cyclohexylmethyl)-4-[(3,5-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 70151179

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide (CID 171143211) is N-[2-[2-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide is COc1cc(CC(=O)N2CC3CC(NC(C)=O)CN3C(=O)C2CC(C)C)cc(OC)c1.
What is the InChIKey of N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
The InChIKey is HJLLELLFSCBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-14(2)6-21-23(29)25-12-17(24-15(3)27)10-18(25)13-26(21)22(28)9-16-7-19(30-4)11-20(8-16)31-5/h7-8,11,14,17-18,21H,6,9-10,12-13H2,1-5H3,(H,24,27).
What are the key properties of N-[2-[2-(3,5-dimethoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide?
N-[2-[2-(3,5-dimethoxyphenyl)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 431.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-dimethoxyphenyl)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 171143211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).