benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate

C22H22BrN5O3 — CID 90283428

IUPACbenzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(=O)N2CC(c3nc(Br)n4ccncc34)CCC2C1
InChIInChI=1S/C22H22BrN5O3/c23-21-25-20(18-10-24-8-9-27(18)21)16-6-7-17-12-26(13-19(29)28(17)11-16)22(30)31-14-15-4-2-1-3-5-15/h1-5,8-10,16-17H,6-7,11-14H2
InChIKeyIJVZGIMZDJWFRF-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.22
Rot. Bonds3

About benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate

benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate (PubChem CID 90283428) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
PubChem CID90283428
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC Namebenzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(=O)N2CC(c3nc(Br)n4ccncc34)CCC2C1
InChIInChI=1S/C22H22BrN5O3/c23-21-25-20(18-10-24-8-9-27(18)21)16-6-7-17-12-26(13-19(29)28(17)11-16)22(30)31-14-15-4-2-1-3-5-15/h1-5,8-10,16-17H,6-7,11-14H2
InChIKeyIJVZGIMZDJWFRF-UHFFFAOYSA-N
XLogP3.22
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

benzyl (7S,9aS)-7-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
CID 90282957
methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
CID 90283549
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl 3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)azetidine-1-carboxylate
CID 138678996
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
benzyl (3R)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86674634
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
benzyl 4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxylate
CID 68565475
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate (CID 90283428) is benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate is O=C(OCc1ccccc1)N1CC(=O)N2CC(c3nc(Br)n4ccncc34)CCC2C1.
What is the InChIKey of benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The InChIKey is IJVZGIMZDJWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3/c23-21-25-20(18-10-24-8-9-27(18)21)16-6-7-17-12-26(13-19(29)28(17)11-16)22(30)31-14-15-4-2-1-3-5-15/h1-5,8-10,16-17H,6-7,11-14H2.
What are the key properties of benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate has a molecular weight of 484.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 90283428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).