2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone

C22H25NO3 — CID 144818994

IUPAC2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone
SMILESCOc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1
InChIInChI=1S/C22H25NO3/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23/h2-8,11,18-20,24H,9-10,12-14H2,1H3
InChIKeyTUBSWICUZWYOAT-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.25
Rot. Bonds5

About 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone

2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone (PubChem CID 144818994) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone
PubChem CID144818994
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone
SMILESCOc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1
InChIInChI=1S/C22H25NO3/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23/h2-8,11,18-20,24H,9-10,12-14H2,1H3
InChIKeyTUBSWICUZWYOAT-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene
CID 144818993
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 144818736
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3-methoxyphenyl)ethanone
CID 93026009
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
CID 175642946
N-cyclopropyl-N-[4-(3-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 135259516
2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone?
The IUPAC name of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone (CID 144818994) is 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone.
What is the SMILES notation for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone?
The canonical SMILES for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone is COc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1.
What is the InChIKey of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone?
The InChIKey is TUBSWICUZWYOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23/h2-8,11,18-20,24H,9-10,12-14H2,1H3.
What are the key properties of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone?
2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone has a molecular weight of 351.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone is sourced from PubChem (CID 144818994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).