[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid

C21H31N6O4S+ — CID 90135002

IUPAC[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid
SMILESCS(=O)(=O)O.C[N+](C)(CCCn1cnc(-c2cccnc2)c1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H27N6O.CH4O3S/c1-26(2,15-20(27)25-10-4-7-18(25)12-21)11-5-9-24-14-19(23-16-24)17-6-3-8-22-13-17;1-5(2,3)4/h3,6,8,13-14,16,18H,4-5,7,9-11,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/t18-;/m0./s1
InChIKeyGWQZSHHCAVZSJX-FERBBOLQSA-N
MW463.58 g/mol
LogP1.43
Rot. Bonds7

About [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid

[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid (PubChem CID 90135002) has the molecular formula C21H31N6O4S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid.

Molecular Properties

Compound Name[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid
PubChem CID90135002
Molecular FormulaC21H31N6O4S+
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid
SMILESCS(=O)(=O)O.C[N+](C)(CCCn1cnc(-c2cccnc2)c1)CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H27N6O.CH4O3S/c1-26(2,15-20(27)25-10-4-7-18(25)12-21)11-5-9-24-14-19(23-16-24)17-6-3-8-22-13-17;1-5(2,3)4/h3,6,8,13-14,16,18H,4-5,7,9-11,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/t18-;/m0./s1
InChIKeyGWQZSHHCAVZSJX-FERBBOLQSA-N
XLogP1.43
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-butylimidazol-4-yl)pyridine
CID 58668046
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563328
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563480
4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
CID 44604268
3-[1-(2-chloroethyl)imidazol-4-yl]pyridine
CID 22715654
3-[1-(5-iodo-5-methylhexyl)imidazol-4-yl]pyridine
CID 139311770
O-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]hydroxylamine
CID 174376686
methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
CID 174564335
1-[2-[(3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 143423556

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid?
The IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid (CID 90135002) is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid.
What is the SMILES notation for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid?
The canonical SMILES for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid is CS(=O)(=O)O.C[N+](C)(CCCn1cnc(-c2cccnc2)c1)CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid?
The InChIKey is GWQZSHHCAVZSJX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H27N6O.CH4O3S/c1-26(2,15-20(27)25-10-4-7-18(25)12-21)11-5-9-24-14-19(23-16-24)17-6-3-8-22-13-17;1-5(2,3)4/h3,6,8,13-14,16,18H,4-5,7,9-11,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/t18-;/m0./s1.
What are the key properties of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid?
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid has a molecular weight of 463.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid is sourced from PubChem (CID 90135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).