5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid

C18H22N4O4 — CID 122054293

IUPAC5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
SMILESCOc1cc(OC)cc(N2CCC(CNc3cnc(C(=O)O)cn3)C2)c1
InChIInChI=1S/C18H22N4O4/c1-25-14-5-13(6-15(7-14)26-2)22-4-3-12(11-22)8-20-17-10-19-16(9-21-17)18(23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyJINMWPISPNYDRY-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.13
Rot. Bonds7

About 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid

5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122054293) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122054293
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
SMILESCOc1cc(OC)cc(N2CCC(CNc3cnc(C(=O)O)cn3)C2)c1
InChIInChI=1S/C18H22N4O4/c1-25-14-5-13(6-15(7-14)26-2)22-4-3-12(11-22)8-20-17-10-19-16(9-21-17)18(23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyJINMWPISPNYDRY-UHFFFAOYSA-N
XLogP2.13
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 124572827
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 154750162
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95290155
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 133419706
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 136535630

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid (CID 122054293) is 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid is COc1cc(OC)cc(N2CCC(CNc3cnc(C(=O)O)cn3)C2)c1.
What is the InChIKey of 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is JINMWPISPNYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-14-5-13(6-15(7-14)26-2)22-4-3-12(11-22)8-20-17-10-19-16(9-21-17)18(23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid?
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).