(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C24H31NO2 — CID 149342515

IUPAC(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(Cc1ccc(O)cc1)N1C[C@@H]2CC(O)(CCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C24H31NO2/c1-18(13-20-7-9-23(26)10-8-20)25-16-21-14-24(27,15-22(21)17-25)12-11-19-5-3-2-4-6-19/h2-10,18,21-22,26-27H,11-17H2,1H3/t18?,21-,22+,24?
InChIKeyYELLMYVLXJVLGA-XDIGRCDVSA-N
MW365.52 g/mol
LogP4.03
Rot. Bonds6

About (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 149342515) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID149342515
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(Cc1ccc(O)cc1)N1C[C@@H]2CC(O)(CCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C24H31NO2/c1-18(13-20-7-9-23(26)10-8-20)25-16-21-14-24(27,15-22(21)17-25)12-11-19-5-3-2-4-6-19/h2-10,18,21-22,26-27H,11-17H2,1H3/t18?,21-,22+,24?
InChIKeyYELLMYVLXJVLGA-XDIGRCDVSA-N
XLogP4.03
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

2-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123595990
4-[2-(3,4,5-trimethylpiperazin-1-yl)propyl]phenol
CID 114541108
4-[2-(3,5-dimethylpiperazin-1-yl)propyl]phenol
CID 113323158
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 118297767
(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 138503499
4-[2-(2-phenylmorpholin-4-yl)propyl]phenol
CID 44589190
4-(4-methyl-5-phenylpentyl)phenol
CID 158681288
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
4-[2-(4-amino-3-methylpiperidin-1-yl)propyl]phenol
CID 113323165
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
3,7-dimethyl-1-(1-phenylpropan-2-yl)-1,5-diazocane
CID 55151237
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 149342515) is (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is CC(Cc1ccc(O)cc1)N1C[C@@H]2CC(O)(CCc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is YELLMYVLXJVLGA-XDIGRCDVSA-N. The full InChI is InChI=1S/C24H31NO2/c1-18(13-20-7-9-23(26)10-8-20)25-16-21-14-24(27,15-22(21)17-25)12-11-19-5-3-2-4-6-19/h2-10,18,21-22,26-27H,11-17H2,1H3/t18?,21-,22+,24?.
What are the key properties of (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 365.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 149342515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).