2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone

C24H28N2O2 — CID 149123686

IUPAC2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone
SMILESC/N=C(/C(=O)c1ccc(O)cc1)N1C[C@H]2CC(CCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C24H28N2O2/c1-25-24(23(28)19-9-11-22(27)12-10-19)26-15-20-13-18(14-21(20)16-26)8-7-17-5-3-2-4-6-17/h2-6,9-12,18,20-21,27H,7-8,13-16H2,1H3/b25-24-/t18?,20-,21+
InChIKeyRALUGQXUMAFESU-JZMUIVKISA-N
MW376.50 g/mol
LogP4.19
Rot. Bonds5

About 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone

2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone (PubChem CID 149123686) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone
PubChem CID149123686
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone
SMILESC/N=C(/C(=O)c1ccc(O)cc1)N1C[C@H]2CC(CCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C24H28N2O2/c1-25-24(23(28)19-9-11-22(27)12-10-19)26-15-20-13-18(14-21(20)16-26)8-7-17-5-3-2-4-6-17/h2-6,9-12,18,20-21,27H,7-8,13-16H2,1H3/b25-24-/t18?,20-,21+
InChIKeyRALUGQXUMAFESU-JZMUIVKISA-N
XLogP4.19
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone?
The IUPAC name of 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone (CID 149123686) is 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone is C/N=C(/C(=O)c1ccc(O)cc1)N1C[C@H]2CC(CCc3ccccc3)C[C@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone?
The InChIKey is RALUGQXUMAFESU-JZMUIVKISA-N. The full InChI is InChI=1S/C24H28N2O2/c1-25-24(23(28)19-9-11-22(27)12-10-19)26-15-20-13-18(14-21(20)16-26)8-7-17-5-3-2-4-6-17/h2-6,9-12,18,20-21,27H,7-8,13-16H2,1H3/b25-24-/t18?,20-,21+.
What are the key properties of 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone?
2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone has a molecular weight of 376.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-methyliminoethanone is sourced from PubChem (CID 149123686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).