2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol

C27H38N2O3 — CID 155141439

IUPAC2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(C)(O)[C@@H]2CCC(Cc3ccc([C@@](C)(O)[C@@H]4CCCN4)cc3)N2)cc1
InChIInChI=1S/C27H38N2O3/c1-26(30,18-20-8-13-23(32-3)14-9-20)24-15-12-22(29-24)17-19-6-10-21(11-7-19)27(2,31)25-5-4-16-28-25/h6-11,13-14,22,24-25,28-31H,4-5,12,15-18H2,1-3H3/t22?,24-,25-,26?,27+/m0/s1
InChIKeyBAADPIMLIATWRY-JUWUWGQTSA-N
MW438.61 g/mol
LogP3.31
Rot. Bonds8

About 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol

2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol (PubChem CID 155141439) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol
PubChem CID155141439
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(C)(O)[C@@H]2CCC(Cc3ccc([C@@](C)(O)[C@@H]4CCCN4)cc3)N2)cc1
InChIInChI=1S/C27H38N2O3/c1-26(30,18-20-8-13-23(32-3)14-9-20)24-15-12-22(29-24)17-19-6-10-21(11-7-19)27(2,31)25-5-4-16-28-25/h6-11,13-14,22,24-25,28-31H,4-5,12,15-18H2,1-3H3/t22?,24-,25-,26?,27+/m0/s1
InChIKeyBAADPIMLIATWRY-JUWUWGQTSA-N
XLogP3.31
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-methylphenyl)-2-pyrrolidin-2-ylpropan-2-ol
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(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
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1-(4-methoxy-3-methylphenyl)-1-pyrrolidin-2-ylethanol
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1,1-bis(4-methoxyphenyl)-2-[(2R)-pyrrolidin-2-yl]ethanol
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4-(1-hydroxy-1-piperidin-2-ylethyl)phenol
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3-[2-[(4-methoxyphenyl)methyl]piperidin-3-yl]pentan-3-ol
CID 21436176
(2R)-2-[(2S)-3-[(2S)-2-[(1R)-1-hydroxy-1-(4-methylphenyl)ethyl]pyrrolidin-1-yl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol
CID 142507533
1-(furan-3-yl)-1-pyrrolidin-2-ylethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The IUPAC name of 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol (CID 155141439) is 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol is COc1ccc(CC(C)(O)[C@@H]2CCC(Cc3ccc([C@@](C)(O)[C@@H]4CCCN4)cc3)N2)cc1.
What is the InChIKey of 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The InChIKey is BAADPIMLIATWRY-JUWUWGQTSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-26(30,18-20-8-13-23(32-3)14-9-20)24-15-12-22(29-24)17-19-6-10-21(11-7-19)27(2,31)25-5-4-16-28-25/h6-11,13-14,22,24-25,28-31H,4-5,12,15-18H2,1-3H3/t22?,24-,25-,26?,27+/m0/s1.
What are the key properties of 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol has a molecular weight of 438.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-[[4-[(1R)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 155141439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).