1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C23H25N5O4 — CID 55751622

IUPAC1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCc3cccc(Cn4cncn4)c3)CC2=O)cc1OC
InChIInChI=1S/C23H25N5O4/c1-31-20-7-6-19(10-21(20)32-2)28-13-18(9-22(28)29)23(30)25-11-16-4-3-5-17(8-16)12-27-15-24-14-26-27/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,25,30)
InChIKeyRGCASHPHQPXGTF-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.01
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide

1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 55751622) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID55751622
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCc3cccc(Cn4cncn4)c3)CC2=O)cc1OC
InChIInChI=1S/C23H25N5O4/c1-31-20-7-6-19(10-21(20)32-2)28-13-18(9-22(28)29)23(30)25-11-16-4-3-5-17(8-16)12-27-15-24-14-26-27/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,25,30)
InChIKeyRGCASHPHQPXGTF-UHFFFAOYSA-N
XLogP2.01
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55815159
methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 168695275
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 46433351
1-(4-ethylphenyl)-5-oxo-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 60552206
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55567039
N-benzyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46585682
1-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46586700
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55747251
1-(2,6-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113192262
5-[[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 55751622) is 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCc3cccc(Cn4cncn4)c3)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is RGCASHPHQPXGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-31-20-7-6-19(10-21(20)32-2)28-13-18(9-22(28)29)23(30)25-11-16-4-3-5-17(8-16)12-27-15-24-14-26-27/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,25,30).
What are the key properties of 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55751622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).