2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol

C22H28N2O2 — CID 46953969

IUPAC2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c(O)c1
InChIInChI=1S/C22H28N2O2/c1-26-21-10-9-18(22(25)13-21)14-24-15-19-8-5-11-23(19)16-20(24)12-17-6-3-2-4-7-17/h2-4,6-7,9-10,13,19-20,25H,5,8,11-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyFQWHICRTWZHSGI-PMACEKPBSA-N
MW352.48 g/mol
LogP3.29
Rot. Bonds5

About 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol

2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol (PubChem CID 46953969) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
PubChem CID46953969
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c(O)c1
InChIInChI=1S/C22H28N2O2/c1-26-21-10-9-18(22(25)13-21)14-24-15-19-8-5-11-23(19)16-20(24)12-17-6-3-2-4-7-17/h2-4,6-7,9-10,13,19-20,25H,5,8,11-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyFQWHICRTWZHSGI-PMACEKPBSA-N
XLogP3.29
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol with MolForge

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Related Compounds

(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 16677876
2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 92599147
(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 16677840
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
2-[(3S)-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211495
(3S,8aR)-2-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97159575
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol (CID 46953969) is 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol is COc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c(O)c1.
What is the InChIKey of 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol?
The InChIKey is FQWHICRTWZHSGI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-21-10-9-18(22(25)13-21)14-24-15-19-8-5-11-23(19)16-20(24)12-17-6-3-2-4-7-17/h2-4,6-7,9-10,13,19-20,25H,5,8,11-12,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol?
2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol has a molecular weight of 352.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 46953969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).