2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

C25H31NO3 — CID 123529120

IUPAC2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C25H31NO3/c1-24(2,28)22-10-8-19(9-11-22)23(27)17-26-15-20-13-25(29,14-21(20)16-26)12-18-6-4-3-5-7-18/h3-11,20-21,28-29H,12-17H2,1-2H3
InChIKeyAKICEPUOTDPZLA-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.41
Rot. Bonds6

About 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 123529120) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID123529120
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C25H31NO3/c1-24(2,28)22-10-8-19(9-11-22)23(27)17-26-15-20-13-25(29,14-21(20)16-26)12-18-6-4-3-5-7-18/h3-11,20-21,28-29H,12-17H2,1-2H3
InChIKeyAKICEPUOTDPZLA-UHFFFAOYSA-N
XLogP3.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 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) is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is CC(C)(O)c1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cc1.
What is the InChIKey of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is AKICEPUOTDPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-24(2,28)22-10-8-19(9-11-22)23(27)17-26-15-20-13-25(29,14-21(20)16-26)12-18-6-4-3-5-7-18/h3-11,20-21,28-29H,12-17H2,1-2H3.
What are the key properties of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 123529120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).