1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C21H25N3O4 — CID 46110109

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCc3ccccn3)CC2=O)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-7-6-15(11-19(18)28-2)8-10-24-14-16(12-20(24)25)21(26)23-13-17-5-3-4-9-22-17/h3-7,9,11,16H,8,10,12-14H2,1-2H3,(H,23,26)
InChIKeyHASIVIUBGOHQBN-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.81
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46110109) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46110109
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCc3ccccn3)CC2=O)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-7-6-15(11-19(18)28-2)8-10-24-14-16(12-20(24)25)21(26)23-13-17-5-3-4-9-22-17/h3-7,9,11,16H,8,10,12-14H2,1-2H3,(H,23,26)
InChIKeyHASIVIUBGOHQBN-UHFFFAOYSA-N
XLogP1.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55415519
N-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052893
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-hydroxyphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 108755999
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 97151949
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 113181947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 46110109) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NCc3ccccn3)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is HASIVIUBGOHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-18-7-6-15(11-19(18)28-2)8-10-24-14-16(12-20(24)25)21(26)23-13-17-5-3-4-9-22-17/h3-7,9,11,16H,8,10,12-14H2,1-2H3,(H,23,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46110109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).