4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride

C22H30ClNO4S — CID 70526632

IUPAC4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride
SMILESCOc1ccc(C(O)C2CCC(CCc3ccc(O)c(SC)c3)N2)cc1OC.Cl
InChIInChI=1S/C22H29NO4S.ClH/c1-26-19-11-6-15(13-20(19)27-2)22(25)17-9-8-16(23-17)7-4-14-5-10-18(24)21(12-14)28-3;/h5-6,10-13,16-17,22-25H,4,7-9H2,1-3H3;1H
InChIKeyVCQPRLXZFRBFBD-UHFFFAOYSA-N
MW440.01 g/mol
LogP4.34
Rot. Bonds8

About 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride

4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride (PubChem CID 70526632) has the molecular formula C22H30ClNO4S and a molecular weight of 440.01 g/mol. Its IUPAC name is 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride
PubChem CID70526632
Molecular FormulaC22H30ClNO4S
Molecular Weight440.01 g/mol
Exact Mass439.16
IUPAC Name4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride
SMILESCOc1ccc(C(O)C2CCC(CCc3ccc(O)c(SC)c3)N2)cc1OC.Cl
InChIInChI=1S/C22H29NO4S.ClH/c1-26-19-11-6-15(13-20(19)27-2)22(25)17-9-8-16(23-17)7-4-14-5-10-18(24)21(12-14)28-3;/h5-6,10-13,16-17,22-25H,4,7-9H2,1-3H3;1H
InChIKeyVCQPRLXZFRBFBD-UHFFFAOYSA-N
XLogP4.34
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride with MolForge

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Related Compounds

4-[2-[(2S,5S)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]ethyl]phenol
CID 70060548
(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride
CID 171782598
1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 60797865
4-[3-(3,4-dimethoxyphenyl)butyl]phenol
CID 91095418
1-(3,4-dimethoxyphenyl)-2-(6-methylpiperidin-2-yl)ethanol
CID 116685577
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol
CID 67906495
5-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)ethyl]-2-methoxyphenol
CID 10308227
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(3,4-dimethoxyphenyl)-(oxan-2-yl)methanol
CID 62215348
2-cyclopentylsulfanyl-1-(3,4-dimethoxyphenyl)ethanol
CID 65138752
(S)-(3-phenylmethoxyphenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 150322644

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride?
The IUPAC name of 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride (CID 70526632) is 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride.
What is the SMILES notation for 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride?
The canonical SMILES for 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride is COc1ccc(C(O)C2CCC(CCc3ccc(O)c(SC)c3)N2)cc1OC.Cl.
What is the InChIKey of 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride?
The InChIKey is VCQPRLXZFRBFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S.ClH/c1-26-19-11-6-15(13-20(19)27-2)22(25)17-9-8-16(23-17)7-4-14-5-10-18(24)21(12-14)28-3;/h5-6,10-13,16-17,22-25H,4,7-9H2,1-3H3;1H.
What are the key properties of 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride?
4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride is sourced from PubChem (CID 70526632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).