1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H28N2O3S — CID 110231630

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CCC(Cc3ccc(-c4ccsc4)cc3)(C(N)=O)C2)cc1OC
InChIInChI=1S/C25H28N2O3S/c1-29-22-8-5-19(13-23(22)30-2)15-27-11-10-25(17-27,24(26)28)14-18-3-6-20(7-4-18)21-9-12-31-16-21/h3-9,12-13,16H,10-11,14-15,17H2,1-2H3,(H2,26,28)
InChIKeyOJQBBEGABQZSLG-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.35
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231630) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110231630
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CCC(Cc3ccc(-c4ccsc4)cc3)(C(N)=O)C2)cc1OC
InChIInChI=1S/C25H28N2O3S/c1-29-22-8-5-19(13-23(22)30-2)15-27-11-10-25(17-27,24(26)28)14-18-3-6-20(7-4-18)21-9-12-31-16-21/h3-9,12-13,16H,10-11,14-15,17H2,1-2H3,(H2,26,28)
InChIKeyOJQBBEGABQZSLG-UHFFFAOYSA-N
XLogP4.35
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584958
(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92585837
N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231605
1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232347
(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92589298
(3S)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605559
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232730
(3R)-1-[(3-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92610002
1-[(4-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231391
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
(3R)-N-methyl-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584962

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231630) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is COc1ccc(CN2CCC(Cc3ccc(-c4ccsc4)cc3)(C(N)=O)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OJQBBEGABQZSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-29-22-8-5-19(13-23(22)30-2)15-27-11-10-25(17-27,24(26)28)14-18-3-6-20(7-4-18)21-9-12-31-16-21/h3-9,12-13,16H,10-11,14-15,17H2,1-2H3,(H2,26,28).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).