[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

C22H26N2O — CID 50969859

IUPAC[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESC=Cc1cccc([C@H]2N[C@](CO)(c3ccccc3)[C@H]3CN(C)C[C@@H]23)c1
InChIInChI=1S/C22H26N2O/c1-3-16-8-7-9-17(12-16)21-19-13-24(2)14-20(19)22(15-25,23-21)18-10-5-4-6-11-18/h3-12,19-21,23,25H,1,13-15H2,2H3/t19-,20+,21-,22-/m1/s1
InChIKeyKIHLFSYUGJGAFS-CIAFKFPVSA-N
MW334.46 g/mol
LogP3.04
Rot. Bonds4

About [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (PubChem CID 50969859) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
PubChem CID50969859
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESC=Cc1cccc([C@H]2N[C@](CO)(c3ccccc3)[C@H]3CN(C)C[C@@H]23)c1
InChIInChI=1S/C22H26N2O/c1-3-16-8-7-9-17(12-16)21-19-13-24(2)14-20(19)22(15-25,23-21)18-10-5-4-6-11-18/h3-12,19-21,23,25H,1,13-15H2,2H3/t19-,20+,21-,22-/m1/s1
InChIKeyKIHLFSYUGJGAFS-CIAFKFPVSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol with MolForge

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Related Compounds

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CID 165919218
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CID 154058145
(2R)-2-[3-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-(methylamino)ethanol
CID 171359477
2-[2-Fluoro-3-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-ol
CID 123463155
[5-[3-(3-Ethyl-2-fluorophenyl)phenyl]pyrrolidin-2-yl]-[ethyl(methyl)amino]methanol
CID 123760174
(2R,5S)-2-[2-fluoro-3-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-ol
CID 145676221
(2S,5S)-2-[2-fluoro-3-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-ol
CID 145676228
[(1R,3R,4R,5S)-2,7-dimethyl-1,4-diphenyl-2,7-diazaspiro[4.4]nonan-3-yl]methanol
CID 134953074
[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrolidin-2-yl]methanol
CID 28393742
[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]pyrrolidin-2-yl]methanol
CID 29183770
[(1R,3S,3aS,6aR)-5-benzyl-3-(2-fluoro-4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
CID 50960830
2-[3-[2-Fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-(methylamino)ethanol
CID 137888189

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The IUPAC name of [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (CID 50969859) is [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.
What is the SMILES notation for [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The canonical SMILES for [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is C=Cc1cccc([C@H]2N[C@](CO)(c3ccccc3)[C@H]3CN(C)C[C@@H]23)c1.
What is the InChIKey of [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The InChIKey is KIHLFSYUGJGAFS-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-16-8-7-9-17(12-16)21-19-13-24(2)14-20(19)22(15-25,23-21)18-10-5-4-6-11-18/h3-12,19-21,23,25H,1,13-15H2,2H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
[(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol has a molecular weight of 334.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,6aS)-1-(3-ethenylphenyl)-5-methyl-3-phenyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is sourced from PubChem (CID 50969859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).