4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol

C22H28N2O — CID 126687196

IUPAC4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H28N2O/c1-17(19-7-9-22(25)10-8-19)11-23-13-20-15-24(16-21(20)14-23)12-18-5-3-2-4-6-18/h2-10,17,20-21,25H,11-16H2,1H3/t17?,20-,21+
InChIKeyZWUOHUXVXXVEPV-PRJVBOEPSA-N
MW336.48 g/mol
LogP3.56
Rot. Bonds5

About 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol

4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol (PubChem CID 126687196) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
PubChem CID126687196
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H28N2O/c1-17(19-7-9-22(25)10-8-19)11-23-13-20-15-24(16-21(20)14-23)12-18-5-3-2-4-6-18/h2-10,17,20-21,25H,11-16H2,1H3/t17?,20-,21+
InChIKeyZWUOHUXVXXVEPV-PRJVBOEPSA-N
XLogP3.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol 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

4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
CID 126687343
1-(2-phenylpropyl)azetidin-3-ol
CID 121200321
1-[(2R)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039301
1-[(2S)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039058
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210
4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
CID 138650278
6-[1-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 138492914
(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134454529
4-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;phenol
CID 145052357

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol?
The IUPAC name of 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol (CID 126687196) is 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol is CC(CN1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol?
The InChIKey is ZWUOHUXVXXVEPV-PRJVBOEPSA-N. The full InChI is InChI=1S/C22H28N2O/c1-17(19-7-9-22(25)10-8-19)11-23-13-20-15-24(16-21(20)14-23)12-18-5-3-2-4-6-18/h2-10,17,20-21,25H,11-16H2,1H3/t17?,20-,21+.
What are the key properties of 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol?
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol has a molecular weight of 336.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol is sourced from PubChem (CID 126687196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).