3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride

C25H33Cl2NO6 — CID 21128527

IUPAC3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride
SMILESCOc1ccc(CC2COC(=O)C2Cc2cc(CN(C)CCCl)c(O)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C25H32ClNO6.ClH/c1-27(8-7-26)14-18-10-17(13-23(32-4)24(18)28)11-20-19(15-33-25(20)29)9-16-5-6-21(30-2)22(12-16)31-3;/h5-6,10,12-13,19-20,28H,7-9,11,14-15H2,1-4H3;1H
InChIKeyRIGQMIXEZUDZAQ-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.08
Rot. Bonds11

About 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride

3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride (PubChem CID 21128527) has the molecular formula C25H33Cl2NO6 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride
PubChem CID21128527
Molecular FormulaC25H33Cl2NO6
Molecular Weight514.45 g/mol
Exact Mass513.17
IUPAC Name3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride
SMILESCOc1ccc(CC2COC(=O)C2Cc2cc(CN(C)CCCl)c(O)c(OC)c2)cc1OC.Cl
InChIInChI=1S/C25H32ClNO6.ClH/c1-27(8-7-26)14-18-10-17(13-23(32-4)24(18)28)11-20-19(15-33-25(20)29)9-16-5-6-21(30-2)22(12-16)31-3;/h5-6,10,12-13,19-20,28H,7-9,11,14-15H2,1-4H3;1H
InChIKeyRIGQMIXEZUDZAQ-UHFFFAOYSA-N
XLogP4.08
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride?
The IUPAC name of 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride (CID 21128527) is 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride.
What is the SMILES notation for 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride?
The canonical SMILES for 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride is COc1ccc(CC2COC(=O)C2Cc2cc(CN(C)CCCl)c(O)c(OC)c2)cc1OC.Cl.
What is the InChIKey of 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride?
The InChIKey is RIGQMIXEZUDZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO6.ClH/c1-27(8-7-26)14-18-10-17(13-23(32-4)24(18)28)11-20-19(15-33-25(20)29)9-16-5-6-21(30-2)22(12-16)31-3;/h5-6,10,12-13,19-20,28H,7-9,11,14-15H2,1-4H3;1H.
What are the key properties of 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride?
3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride has a molecular weight of 514.45 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-chloroethyl(methyl)amino]methyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one;hydrochloride is sourced from PubChem (CID 21128527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).