2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine

C36H44N2O3S — CID 21182944

IUPAC2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1C
InChIInChI=1S/C36H44N2O3S/c1-26-21-27(8-9-29(26)24-38-18-6-7-30(38)25-39-2)22-34-33-15-14-32(40-3)23-35(33)42-36(34)28-10-12-31(13-11-28)41-20-19-37-16-4-5-17-37/h8-15,21,23,30H,4-7,16-20,22,24-25H2,1-3H3
InChIKeyJZRZJUQTWCAOMH-UHFFFAOYSA-N
MW584.83 g/mol
LogP7.56
Rot. Bonds12

About 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine

2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine (PubChem CID 21182944) has the molecular formula C36H44N2O3S and a molecular weight of 584.83 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
PubChem CID21182944
Molecular FormulaC36H44N2O3S
Molecular Weight584.83 g/mol
Exact Mass584.31
IUPAC Name2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
SMILESCOCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1C
InChIInChI=1S/C36H44N2O3S/c1-26-21-27(8-9-29(26)24-38-18-6-7-30(38)25-39-2)22-34-33-15-14-32(40-3)23-35(33)42-36(34)28-10-12-31(13-11-28)41-20-19-37-16-4-5-17-37/h8-15,21,23,30H,4-7,16-20,22,24-25H2,1-3H3
InChIKeyJZRZJUQTWCAOMH-UHFFFAOYSA-N
XLogP7.56
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine 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

3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21183008
3-[[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397508
1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
CID 21183015
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 21182917
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
1-[2-[2-methoxy-4-[[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 22949463
4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
CID 22462692

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The IUPAC name of 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine (CID 21182944) is 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The canonical SMILES for 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine is COCC1CCCN1Cc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(OC)ccc23)cc1C.
What is the InChIKey of 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The InChIKey is JZRZJUQTWCAOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O3S/c1-26-21-27(8-9-29(26)24-38-18-6-7-30(38)25-39-2)22-34-33-15-14-32(40-3)23-35(33)42-36(34)28-10-12-31(13-11-28)41-20-19-37-16-4-5-17-37/h8-15,21,23,30H,4-7,16-20,22,24-25H2,1-3H3.
What are the key properties of 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine?
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine has a molecular weight of 584.83 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine is sourced from PubChem (CID 21182944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).