(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

C18H22N6O3 — CID 126438869

IUPAC(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCCc1noc(-c2cccc(NC(=O)N3CCN4CCNC(=O)[C@@H]4C3)c2)n1
InChIInChI=1S/C18H22N6O3/c1-2-15-21-17(27-22-15)12-4-3-5-13(10-12)20-18(26)24-9-8-23-7-6-19-16(25)14(23)11-24/h3-5,10,14H,2,6-9,11H2,1H3,(H,19,25)(H,20,26)/t14-/m0/s1
InChIKeySMXXVJZVLOCTBD-AWEZNQCLSA-N
MW370.41 g/mol
LogP0.95
Rot. Bonds3

About (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide

(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 126438869) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID126438869
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCCc1noc(-c2cccc(NC(=O)N3CCN4CCNC(=O)[C@@H]4C3)c2)n1
InChIInChI=1S/C18H22N6O3/c1-2-15-21-17(27-22-15)12-4-3-5-13(10-12)20-18(26)24-9-8-23-7-6-19-16(25)14(23)11-24/h3-5,10,14H,2,6-9,11H2,1H3,(H,19,25)(H,20,26)/t14-/m0/s1
InChIKeySMXXVJZVLOCTBD-AWEZNQCLSA-N
XLogP0.95
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 72872766
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CID 125157739
(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 97270635
1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]urea
CID 118793961
(9aR)-N-(3,4-dimethoxyphenyl)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95136455
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylbenzamide
CID 46266995
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]furan-2-carboxamide
CID 46267007
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 46267006
(3R)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95140306
(3S)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125177080
N-(3-ethylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692184
1-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086313

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide (CID 126438869) is (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is CCc1noc(-c2cccc(NC(=O)N3CCN4CCNC(=O)[C@@H]4C3)c2)n1.
What is the InChIKey of (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is SMXXVJZVLOCTBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-15-21-17(27-22-15)12-4-3-5-13(10-12)20-18(26)24-9-8-23-7-6-19-16(25)14(23)11-24/h3-5,10,14H,2,6-9,11H2,1H3,(H,19,25)(H,20,26)/t14-/m0/s1.
What are the key properties of (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide?
(9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 126438869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).