2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one

C18H26N2O — CID 79929841

IUPAC2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CC2CCCN2CC1C
InChIInChI=1S/C18H26N2O/c1-3-17(18(21)15-8-5-4-6-9-15)20-13-16-10-7-11-19(16)12-14(20)2/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyOLXWULWRSINXPU-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.82
Rot. Bonds4

About 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one

2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one (PubChem CID 79929841) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
PubChem CID79929841
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N1CC2CCCN2CC1C
InChIInChI=1S/C18H26N2O/c1-3-17(18(21)15-8-5-4-6-9-15)20-13-16-10-7-11-19(16)12-14(20)2/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyOLXWULWRSINXPU-UHFFFAOYSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79943730
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanoic acid
CID 83042038
2-(3,4-dimethylpiperazin-1-yl)-1-phenylbutan-1-one
CID 55215618
3-methyl-2-(1-phenylpropan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938960
2-(4-ethyl-3-methylpiperazin-1-yl)-1-phenylbutan-1-one
CID 63611147
1-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114538592
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-phenylbutan-1-one
CID 83219274
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropanimidamide
CID 79928343
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107032348
3-methyl-2-(2-methylpentan-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939609
3-methyl-2-(1-thiophen-2-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939451

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one?
The IUPAC name of 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one (CID 79929841) is 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)N1CC2CCCN2CC1C.
What is the InChIKey of 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one?
The InChIKey is OLXWULWRSINXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-17(18(21)15-8-5-4-6-9-15)20-13-16-10-7-11-19(16)12-14(20)2/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3.
What are the key properties of 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one?
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 79929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).