(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C23H29NO2 — CID 126687309

IUPAC(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1ccc(C(C)CN2C[C@@H]3CC(O)(c4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C23H29NO2/c1-17(18-8-10-22(26-2)11-9-18)14-24-15-19-12-23(25,13-20(19)16-24)21-6-4-3-5-7-21/h3-11,17,19-20,25H,12-16H2,1-2H3/t17?,19-,20+,23?
InChIKeyDSPRIMZCBZIWKT-VBVAHJMASA-N
MW351.49 g/mol
LogP4.03
Rot. Bonds5

About (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 126687309) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID126687309
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1ccc(C(C)CN2C[C@@H]3CC(O)(c4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C23H29NO2/c1-17(18-8-10-22(26-2)11-9-18)14-24-15-19-12-23(25,13-20(19)16-24)21-6-4-3-5-7-21/h3-11,17,19-20,25H,12-16H2,1-2H3/t17?,19-,20+,23?
InChIKeyDSPRIMZCBZIWKT-VBVAHJMASA-N
XLogP4.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-2-propyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123782882
[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769573
(3aS,6aR)-5-(4-tert-butylphenyl)-2-[2-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687349
1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046366
1-(2-phenylpropyl)azetidin-3-ol
CID 121200321
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
1-[(2S)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039058
1-[(2R)-2-phenylpropyl]piperidine-3,4,5-triol
CID 157039301
(2S)-4-[(2S)-2-(4-methoxyphenyl)propyl]-2-[(2R)-oxolan-2-yl]morpholine
CID 124845902
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 126687309) is (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is COc1ccc(C(C)CN2C[C@@H]3CC(O)(c4ccccc4)C[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is DSPRIMZCBZIWKT-VBVAHJMASA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(18-8-10-22(26-2)11-9-18)14-24-15-19-12-23(25,13-20(19)16-24)21-6-4-3-5-7-21/h3-11,17,19-20,25H,12-16H2,1-2H3/t17?,19-,20+,23?.
What are the key properties of (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 351.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 126687309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).