(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol

C32H41NO5 — CID 71625811

IUPAC(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
SMILESCOc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)c(OC)c3)N2[C@@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C32H41NO5/c1-35-29-18-12-23(20-31(29)37-3)10-14-26-16-17-27(33(26)28(22-34)25-8-6-5-7-9-25)15-11-24-13-19-30(36-2)32(21-24)38-4/h5-9,12-13,18-21,26-28,34H,10-11,14-17,22H2,1-4H3/t26-,27+,28-/m0/s1
InChIKeyPMHOZMMFKXRNCG-IARZGTGTSA-N
MW519.68 g/mol
LogP5.85
Rot. Bonds13

About (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol

(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol (PubChem CID 71625811) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
PubChem CID71625811
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Name(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
SMILESCOc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)c(OC)c3)N2[C@@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C32H41NO5/c1-35-29-18-12-23(20-31(29)37-3)10-14-26-16-17-27(33(26)28(22-34)25-8-6-5-7-9-25)15-11-24-13-19-30(36-2)32(21-24)38-4/h5-9,12-13,18-21,26-28,34H,10-11,14-17,22H2,1-4H3/t26-,27+,28-/m0/s1
InChIKeyPMHOZMMFKXRNCG-IARZGTGTSA-N
XLogP5.85
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride
CID 44598298
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 10552604
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
(E)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-diphenylethyl)pyrrolidine
CID 22909594
(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
3-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 110297293
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
3-(3-fluoro-4-methoxyphenyl)-2-phenylpropan-1-ol
CID 66059844
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol?
The IUPAC name of (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol (CID 71625811) is (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol?
The canonical SMILES for (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol is COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)c(OC)c3)N2[C@@H](CO)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol?
The InChIKey is PMHOZMMFKXRNCG-IARZGTGTSA-N. The full InChI is InChI=1S/C32H41NO5/c1-35-29-18-12-23(20-31(29)37-3)10-14-26-16-17-27(33(26)28(22-34)25-8-6-5-7-9-25)15-11-24-13-19-30(36-2)32(21-24)38-4/h5-9,12-13,18-21,26-28,34H,10-11,14-17,22H2,1-4H3/t26-,27+,28-/m0/s1.
What are the key properties of (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol?
(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol has a molecular weight of 519.68 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol is sourced from PubChem (CID 71625811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).