2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide

C23H27N3O2 — CID 126450765

IUPAC2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)cc1
InChIInChI=1S/C23H27N3O2/c1-24-22(27)15-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(28)26-14-13-25-12-2-3-21(25)16-26/h4-11,21H,2-3,12-16H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyZRBFLEJUXLYFQA-NRFANRHFSA-N
MW377.49 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide

2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide (PubChem CID 126450765) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide
PubChem CID126450765
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)cc1
InChIInChI=1S/C23H27N3O2/c1-24-22(27)15-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(28)26-14-13-25-12-2-3-21(25)16-26/h4-11,21H,2-3,12-16H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyZRBFLEJUXLYFQA-NRFANRHFSA-N
XLogP2.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[3-(aminomethyl)piperidine-1-carbonyl]phenyl]phenyl]-N-methylacetamide
CID 121497565
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinylphenyl)methanone
CID 79946058
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425
2-[4-[4-[(2S)-2-(2-aminoethyl)morpholine-4-carbonyl]phenyl]phenyl]-N-methylacetamide
CID 126432738
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 126425615
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 79946189

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide (CID 126450765) is 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide?
The InChIKey is ZRBFLEJUXLYFQA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-24-22(27)15-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(28)26-14-13-25-12-2-3-21(25)16-26/h4-11,21H,2-3,12-16H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide?
2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide has a molecular weight of 377.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 126450765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).