4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile

C16H13N5O3 — CID 118710027

IUPAC4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile
SMILESN#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2
InChIKeyNENMFFVPDORFKE-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.52
Rot. Bonds1

About 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile

4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile (PubChem CID 118710027) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile
PubChem CID118710027
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile
SMILESN#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2
InChIKeyNENMFFVPDORFKE-UHFFFAOYSA-N
XLogP0.52
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile?
The IUPAC name of 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile (CID 118710027) is 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile.
What is the SMILES notation for 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile?
The canonical SMILES for 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile is N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile?
The InChIKey is NENMFFVPDORFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2.
What are the key properties of 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile?
4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile is sourced from PubChem (CID 118710027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).