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

C23H27NO3 — CID 123728742

IUPAC2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C23H27NO3/c1-27-21-9-7-18(8-10-21)22(25)16-24-14-19-12-23(26,13-20(19)15-24)11-17-5-3-2-4-6-17/h2-10,19-20,26H,11-16H2,1H3
InChIKeyGTUMHHUBBLSWSE-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.19
Rot. Bonds6

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

2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 123728742) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID123728742
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C23H27NO3/c1-27-21-9-7-18(8-10-21)22(25)16-24-14-19-12-23(26,13-20(19)15-24)11-17-5-3-2-4-6-17/h2-10,19-20,26H,11-16H2,1H3
InChIKeyGTUMHHUBBLSWSE-UHFFFAOYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 123529120
(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
5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-1,3-dihydroindol-2-one
CID 123962205
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-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 123414662
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
CID 123632271
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 67119971
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393

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-methoxyphenyl)ethanone?
The IUPAC name of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone (CID 123728742) is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)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-methoxyphenyl)ethanone?
The canonical SMILES for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(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-methoxyphenyl)ethanone?
The InChIKey is GTUMHHUBBLSWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-21-9-7-18(8-10-21)22(25)16-24-14-19-12-23(26,13-20(19)15-24)11-17-5-3-2-4-6-17/h2-10,19-20,26H,11-16H2,1H3.
What are the key properties of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone?
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 365.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 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-methoxyphenyl)ethanone is sourced from PubChem (CID 123728742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).