tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C20H25ClN4O3 — CID 172597288

IUPACtert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC[C@@H]1CN2C(=O)N(c3ccc(Cl)cc3C#N)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25ClN4O3/c1-5-15-10-23-16(11-24(15)19(27)28-20(2,3)4)12-25(18(23)26)17-7-6-14(21)8-13(17)9-22/h6-8,15-16H,5,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyGSIZOKNROIHYMO-CVEARBPZSA-N
MW404.90 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 172597288) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID172597288
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Nametert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC[C@@H]1CN2C(=O)N(c3ccc(Cl)cc3C#N)C[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25ClN4O3/c1-5-15-10-23-16(11-24(15)19(27)28-20(2,3)4)12-25(18(23)26)17-7-6-14(21)8-13(17)9-22/h6-8,15-16H,5,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyGSIZOKNROIHYMO-CVEARBPZSA-N
XLogP3.85
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
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tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
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[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
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5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
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1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 170428833
tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
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2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 172597288) is tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC[C@@H]1CN2C(=O)N(c3ccc(Cl)cc3C#N)C[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is GSIZOKNROIHYMO-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-5-15-10-23-16(11-24(15)19(27)28-20(2,3)4)12-25(18(23)26)17-7-6-14(21)8-13(17)9-22/h6-8,15-16H,5,10-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,8aR)-2-(4-chloro-2-cyanophenyl)-6-ethyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 172597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).