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

C17H25N3O — CID 106151725

IUPAC2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CC3CCCN3CC2C)cc1
InChIInChI=1S/C17H25N3O/c1-12-5-7-14(8-6-12)16(18)17(21)20-11-15-4-3-9-19(15)10-13(20)2/h5-8,13,15-16H,3-4,9-11,18H2,1-2H3
InChIKeyHGLVJPNDLTVAGJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.69
Rot. Bonds2

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

2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone (PubChem CID 106151725) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone
PubChem CID106151725
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CC3CCCN3CC2C)cc1
InChIInChI=1S/C17H25N3O/c1-12-5-7-14(8-6-12)16(18)17(21)20-11-15-4-3-9-19(15)10-13(20)2/h5-8,13,15-16H,3-4,9-11,18H2,1-2H3
InChIKeyHGLVJPNDLTVAGJ-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106312449
1-[2-amino-2-(4-methylphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 106312835
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
1-[2-amino-2-(4-methylphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 106312511
(2R)-1-[2-amino-2-(4-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 106312491
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
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 106312554
(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[5-methyl-2-(methylamino)phenyl]methanone
CID 79934104
2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 106312752
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707
1-(4-bromophenyl)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 79926191

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone (CID 106151725) is 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CC3CCCN3CC2C)cc1.
What is the InChIKey of 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is HGLVJPNDLTVAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-5-7-14(8-6-12)16(18)17(21)20-11-15-4-3-9-19(15)10-13(20)2/h5-8,13,15-16H,3-4,9-11,18H2,1-2H3.
What are the key properties of 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone?
2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 106151725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).