(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol

C41H50INO9 — CID 58443777

IUPAC(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)Oc2ccc(C3NC(c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1I
InChIInChI=1S/C41H50INO9/c1-22-23(2)39(27-11-17-34(37(20-27)50-9)52-25(4)41(45)29-13-15-32(47-6)35(21-29)48-7)43-38(22)26-10-16-33(36(19-26)49-8)51-24(3)40(44)28-12-14-31(46-5)30(42)18-28/h10-25,38-41,43-45H,1-9H3/t22-,23-,24-,25-,38?,39?,40+,41+/m1/s1
InChIKeyCINPAKZPSUYSAR-MQVOMJKYSA-N
MW827.75 g/mol
LogP7.99
Rot. Bonds15

About (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol

(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 58443777) has the molecular formula C41H50INO9 and a molecular weight of 827.75 g/mol. Its IUPAC name is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol
PubChem CID58443777
Molecular FormulaC41H50INO9
Molecular Weight827.75 g/mol
Exact Mass827.25
IUPAC Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)Oc2ccc(C3NC(c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1I
InChIInChI=1S/C41H50INO9/c1-22-23(2)39(27-11-17-34(37(20-27)50-9)52-25(4)41(45)29-13-15-32(47-6)35(21-29)48-7)43-38(22)26-10-16-33(36(19-26)49-8)51-24(3)40(44)28-12-14-31(46-5)30(42)18-28/h10-25,38-41,43-45H,1-9H3/t22-,23-,24-,25-,38?,39?,40+,41+/m1/s1
InChIKeyCINPAKZPSUYSAR-MQVOMJKYSA-N
XLogP7.99
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.75
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol?
The IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol (CID 58443777) is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol?
The canonical SMILES for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol is COc1ccc([C@@H](O)[C@@H](C)Oc2ccc(C3NC(c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1I.
What is the InChIKey of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol?
The InChIKey is CINPAKZPSUYSAR-MQVOMJKYSA-N. The full InChI is InChI=1S/C41H50INO9/c1-22-23(2)39(27-11-17-34(37(20-27)50-9)52-25(4)41(45)29-13-15-32(47-6)35(21-29)48-7)43-38(22)26-10-16-33(36(19-26)49-8)51-24(3)40(44)28-12-14-31(46-5)30(42)18-28/h10-25,38-41,43-45H,1-9H3/t22-,23-,24-,25-,38?,39?,40+,41+/m1/s1.
What are the key properties of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol?
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 827.75 g/mol, XLogP of 7.99, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(3R,4R)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 58443777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).