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

C22H22ClN5O3 — CID 90282957

IUPACbenzyl (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
SMILESO=C(OCc1ccccc1)N1CC(=O)N2C[C@@H](c3ncc4c(Cl)nccn34)CC[C@H]2C1
InChIInChI=1S/C22H22ClN5O3/c23-20-18-10-25-21(27(18)9-8-24-20)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/t16-,17-/m0/s1
InChIKeyBNFXJWBGQQGHJT-IRXDYDNUSA-N
MW439.90 g/mol
LogP3.11
Rot. Bonds3

About 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

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 (PubChem CID 90282957) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID90282957
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Namebenzyl (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
SMILESO=C(OCc1ccccc1)N1CC(=O)N2C[C@@H](c3ncc4c(Cl)nccn34)CC[C@H]2C1
InChIInChI=1S/C22H22ClN5O3/c23-20-18-10-25-21(27(18)9-8-24-20)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/t16-,17-/m0/s1
InChIKeyBNFXJWBGQQGHJT-IRXDYDNUSA-N
XLogP3.11
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

benzyl (3R)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86674634
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
7-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 90283810
CID 89393072
CID 89393072
benzyl N-[4-(8-chloroimidazo[1,5-a]pyrazin-3-yl)cyclohexyl]-N-(2-methoxyethyl)carbamate
CID 87370860
(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 121456376
tert-butyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 162382405
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712
benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate
CID 58547798
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)cyclobutan-1-one
CID 53328621
benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 136632560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)N1CC(=O)N2C[C@@H](c3ncc4c(Cl)nccn34)CC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is BNFXJWBGQQGHJT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-20-18-10-25-21(27(18)9-8-24-20)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/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.90 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90282957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).