ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide

C15H21BrN4O3 — CID 159102561

IUPACethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide
SMILESCCOC(=O)N1CCCC(c2cn3cc[n+](C)c3c(=O)[nH]2)C1.[Br-]
InChIInChI=1S/C15H20N4O3.BrH/c1-3-22-15(21)19-6-4-5-11(9-19)12-10-18-8-7-17(2)14(18)13(20)16-12;/h7-8,10-11H,3-6,9H2,1-2H3;1H
InChIKeyZOGUVKOOXIQYNJ-UHFFFAOYSA-N
MW385.26 g/mol
LogP-2.21
Rot. Bonds2

About ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide

ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide (PubChem CID 159102561) has the molecular formula C15H21BrN4O3 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide
PubChem CID159102561
Molecular FormulaC15H21BrN4O3
Molecular Weight385.26 g/mol
Exact Mass384.08
IUPAC Nameethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide
SMILESCCOC(=O)N1CCCC(c2cn3cc[n+](C)c3c(=O)[nH]2)C1.[Br-]
InChIInChI=1S/C15H20N4O3.BrH/c1-3-22-15(21)19-6-4-5-11(9-19)12-10-18-8-7-17(2)14(18)13(20)16-12;/h7-8,10-11H,3-6,9H2,1-2H3;1H
InChIKeyZOGUVKOOXIQYNJ-UHFFFAOYSA-N
XLogP-2.21
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
CID 124705532
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
CID 163321047
ethyl 3-(2-bromoacetyl)piperidine-1-carboxylate
CID 20814354
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate
CID 142876855
ethyl azetidine-1-carboxylate
CID 14088501
2-(1-ethylpiperidin-3-yl)-1H-imidazo[1,2-a]pyridin-7-one
CID 117134062
ethyl (3R)-3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 136901068
ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 94830781

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide?
The IUPAC name of ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide (CID 159102561) is ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide.
What is the SMILES notation for ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide?
The canonical SMILES for ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide is CCOC(=O)N1CCCC(c2cn3cc[n+](C)c3c(=O)[nH]2)C1.[Br-].
What is the InChIKey of ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide?
The InChIKey is ZOGUVKOOXIQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.BrH/c1-3-22-15(21)19-6-4-5-11(9-19)12-10-18-8-7-17(2)14(18)13(20)16-12;/h7-8,10-11H,3-6,9H2,1-2H3;1H.
What are the key properties of ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide?
ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide has a molecular weight of 385.26 g/mol, XLogP of -2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methyl-8-oxo-7H-imidazo[1,2-a]pyrazin-1-ium-6-yl)piperidine-1-carboxylate bromide is sourced from PubChem (CID 159102561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).