2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide

C15H21BrN5O+ — CID 67364024

IUPAC2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1
InChIInChI=1S/C15H21BrN5O/c1-19(2)13(22)10-20-6-4-11(9-20)14-12-8-17-5-7-21(12,3)15(16)18-14/h5,7-8,11H,4,6,9-10H2,1-3H3/q+1
InChIKeyGKLPYPAPVPJZAF-UHFFFAOYSA-N
MW367.27 g/mol
LogP1.37
Rot. Bonds3

About 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 67364024) has the molecular formula C15H21BrN5O+ and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide
PubChem CID67364024
Molecular FormulaC15H21BrN5O+
Molecular Weight367.27 g/mol
Exact Mass366.09
IUPAC Name2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1
InChIInChI=1S/C15H21BrN5O/c1-19(2)13(22)10-20-6-4-11(9-20)14-12-8-17-5-7-21(12,3)15(16)18-14/h5,7-8,11H,4,6,9-10H2,1-3H3/q+1
InChIKeyGKLPYPAPVPJZAF-UHFFFAOYSA-N
XLogP1.37
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030679
N,N-dimethyl-2-(4-methylpiperidin-1-yl)acetamide;ethane
CID 145317125
N,N-dimethyl-2-[4-(pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 144655106
2-[(3S)-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 107225809
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-(4-aminoazepan-1-yl)-N,N-dimethylacetamide
CID 127011721
N,N-dimethyl-2-[2-(5-methyl-2-pyridinyl)morpholin-4-yl]acetamide
CID 110270826
N,N-dimethyl-2-[4-(4-methylphenoxy)piperidin-1-yl]acetamide
CID 167150972
N,N-dimethyl-2-[4-[(2-methyloxolan-3-yl)amino]piperidin-1-yl]acetamide
CID 115338674
2-(4,4-dimethylpiperidin-1-yl)-N,N-dimethylacetamide
CID 127272826
2-[4-(cycloheptylamino)piperidin-1-yl]-N,N-dimethylacetamide
CID 43767045

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 67364024) is 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1.
What is the InChIKey of 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is GKLPYPAPVPJZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN5O/c1-19(2)13(22)10-20-6-4-11(9-20)14-12-8-17-5-7-21(12,3)15(16)18-14/h5,7-8,11H,4,6,9-10H2,1-3H3/q+1.
What are the key properties of 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide?
2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 367.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 67364024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).