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

C27H28N2O2 — CID 123632271

IUPAC2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
SMILESO=C(CN1CC2CC(O)(Cc3ccccc3)CC2C1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C27H28N2O2/c30-26(22-9-4-8-21(12-22)23-10-5-11-28-16-23)19-29-17-24-14-27(31,15-25(24)18-29)13-20-6-2-1-3-7-20/h1-12,16,24-25,31H,13-15,17-19H2
InChIKeyLBZIBEAVYBNDPL-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.25
Rot. Bonds6

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

2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone (PubChem CID 123632271) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
PubChem CID123632271
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
SMILESO=C(CN1CC2CC(O)(Cc3ccccc3)CC2C1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C27H28N2O2/c30-26(22-9-4-8-21(12-22)23-10-5-11-28-16-23)19-29-17-24-14-27(31,15-25(24)18-29)13-20-6-2-1-3-7-20/h1-12,16,24-25,31H,13-15,17-19H2
InChIKeyLBZIBEAVYBNDPL-UHFFFAOYSA-N
XLogP4.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
3-pyridin-3-ylbenzoic acid
CID 2795575
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
3-pyridin-3-ylbenzamide;hydrochloride
CID 175813431
(3S,4R)-1-benzyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839438
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene
CID 144818766
(3aS,4S,6aR)-2'-phenyl-2-(pyridin-3-ylmethyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
CID 124788016
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 129378896

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-(3-pyridin-3-ylphenyl)ethanone?
The IUPAC name of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone (CID 123632271) is 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone.
What is the SMILES notation for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone?
The canonical SMILES for 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone is O=C(CN1CC2CC(O)(Cc3ccccc3)CC2C1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone?
The InChIKey is LBZIBEAVYBNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-26(22-9-4-8-21(12-22)23-10-5-11-28-16-23)19-29-17-24-14-27(31,15-25(24)18-29)13-20-6-2-1-3-7-20/h1-12,16,24-25,31H,13-15,17-19H2.
What are the key properties of 2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone?
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone has a molecular weight of 412.53 g/mol, XLogP of 4.25, 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-(3-pyridin-3-ylphenyl)ethanone is sourced from PubChem (CID 123632271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).