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

C17H24N2OS — CID 107032348

IUPAC1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCC1CN2CCCC2CN1C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H24N2OS/c1-13-11-18-9-5-8-15(18)12-19(13)17(20)16(21)10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,21H,5,8-12H2,1H3
InChIKeyNOVICRDHVLFJSO-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.22
Rot. Bonds3

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

1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107032348) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107032348
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCC1CN2CCCC2CN1C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H24N2OS/c1-13-11-18-9-5-8-15(18)12-19(13)17(20)16(21)10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,21H,5,8-12H2,1H3
InChIKeyNOVICRDHVLFJSO-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
3-methyl-2-(1-phenylpropan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938960
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
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
3-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 86947783
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79929841
(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
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-(1-phenylpropan-2-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922611
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107229139
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 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) is 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one is CC1CN2CCCC2CN1C(=O)C(S)Cc1ccccc1.
What is the InChIKey of 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is NOVICRDHVLFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-11-18-9-5-8-15(18)12-19(13)17(20)16(21)10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,21H,5,8-12H2,1H3.
What are the key properties of 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 304.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107032348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).