2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C23H27NO3 — CID 123414662

IUPAC2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ccccc1CC1(O)CC2CN(CC(=O)c3ccc(O)cc3)CC2C1
InChIInChI=1S/C23H27NO3/c1-16-4-2-3-5-18(16)10-23(27)11-19-13-24(14-20(19)12-23)15-22(26)17-6-8-21(25)9-7-17/h2-9,19-20,25,27H,10-15H2,1H3
InChIKeyJAWIBRJZVCBIDQ-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.20
Rot. Bonds5

About 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 123414662) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID123414662
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ccccc1CC1(O)CC2CN(CC(=O)c3ccc(O)cc3)CC2C1
InChIInChI=1S/C23H27NO3/c1-16-4-2-3-5-18(16)10-23(27)11-19-13-24(14-20(19)12-23)15-22(26)17-6-8-21(25)9-7-17/h2-9,19-20,25,27H,10-15H2,1H3
InChIKeyJAWIBRJZVCBIDQ-UHFFFAOYSA-N
XLogP3.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 123529120
2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
CID 144818741
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 135368888
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol
CID 145052268
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
CID 123318563
2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818909
2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 138650603
2-[5-[(2,4-difluorophenyl)methyl]-5-hydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 123152496
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
CID 123632271

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 123414662) is 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is Cc1ccccc1CC1(O)CC2CN(CC(=O)c3ccc(O)cc3)CC2C1.
What is the InChIKey of 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is JAWIBRJZVCBIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-4-2-3-5-18(16)10-23(27)11-19-13-24(14-20(19)12-23)15-22(26)17-6-8-21(25)9-7-17/h2-9,19-20,25,27H,10-15H2,1H3.
What are the key properties of 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 365.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 123414662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).