(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C16H24N2OS — CID 95857008

IUPAC(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCSc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2C)cc1
InChIInChI=1S/C16H24N2OS/c1-12-8-18-11-15(19)7-14(18)10-17(12)9-13-3-5-16(20-2)6-4-13/h3-6,12,14-15,19H,7-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyQERHHOFNCGADLU-AEGPPILISA-N
MW292.45 g/mol
LogP2.05
Rot. Bonds3

About (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 95857008) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID95857008
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCSc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2C)cc1
InChIInChI=1S/C16H24N2OS/c1-12-8-18-11-15(19)7-14(18)10-17(12)9-13-3-5-16(20-2)6-4-13/h3-6,12,14-15,19H,7-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyQERHHOFNCGADLU-AEGPPILISA-N
XLogP2.05
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 95857008) is (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is CSc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2C)cc1.
What is the InChIKey of (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is QERHHOFNCGADLU-AEGPPILISA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-8-18-11-15(19)7-14(18)10-17(12)9-13-3-5-16(20-2)6-4-13/h3-6,12,14-15,19H,7-11H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 292.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 95857008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).