2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane

C26H37NO2 — CID 144818741

IUPAC2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
SMILESCC.CC.O=C(CN1C[C@H]2CC(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H25NO2.2C2H6/c24-21-8-6-18(7-9-21)22(25)15-23-13-19-11-17(12-20(19)14-23)10-16-4-2-1-3-5-16;2*1-2/h1-9,17,19-20,24H,10-15H2;2*1-2H3/t17?,19-,20+;;
InChIKeyRSIDLMJJRBEXFZ-UEPBWORCSA-N
MW395.59 g/mol
LogP5.83
Rot. Bonds5

About 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane

2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane (PubChem CID 144818741) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
PubChem CID144818741
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
SMILESCC.CC.O=C(CN1C[C@H]2CC(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C22H25NO2.2C2H6/c24-21-8-6-18(7-9-21)22(25)15-23-13-19-11-17(12-20(19)14-23)10-16-4-2-1-3-5-16;2*1-2/h1-9,17,19-20,24H,10-15H2;2*1-2H3/t17?,19-,20+;;
InChIKeyRSIDLMJJRBEXFZ-UEPBWORCSA-N
XLogP5.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane?
The IUPAC name of 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) is 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane.
What is the SMILES notation for 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane?
The canonical SMILES for 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane is CC.CC.O=C(CN1C[C@H]2CC(Cc3ccccc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane?
The InChIKey is RSIDLMJJRBEXFZ-UEPBWORCSA-N. The full InChI is InChI=1S/C22H25NO2.2C2H6/c24-21-8-6-18(7-9-21)22(25)15-23-13-19-11-17(12-20(19)14-23)10-16-4-2-1-3-5-16;2*1-2/h1-9,17,19-20,24H,10-15H2;2*1-2H3/t17?,19-,20+;;.
What are the key properties of 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane?
2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane has a molecular weight of 395.59 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane is sourced from PubChem (CID 144818741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).