8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

C16H17ClN6 — CID 58475453

IUPAC8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCN1CC2CN(c3nc4ccc(Cl)cc4n4cnnc34)CC2C1
InChIInChI=1S/C16H17ClN6/c1-21-5-10-7-22(8-11(10)6-21)15-16-20-18-9-23(16)14-4-12(17)2-3-13(14)19-15/h2-4,9-11H,5-8H2,1H3
InChIKeyARZWLBLDEQTPLQ-UHFFFAOYSA-N
MW328.81 g/mol
LogP1.93
Rot. Bonds1

About 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 58475453) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID58475453
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCN1CC2CN(c3nc4ccc(Cl)cc4n4cnnc34)CC2C1
InChIInChI=1S/C16H17ClN6/c1-21-5-10-7-22(8-11(10)6-21)15-16-20-18-9-23(16)14-4-12(17)2-3-13(14)19-15/h2-4,9-11H,5-8H2,1H3
InChIKeyARZWLBLDEQTPLQ-UHFFFAOYSA-N
XLogP1.93
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 58475453) is 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is CN1CC2CN(c3nc4ccc(Cl)cc4n4cnnc34)CC2C1.
What is the InChIKey of 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is ARZWLBLDEQTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-21-5-10-7-22(8-11(10)6-21)15-16-20-18-9-23(16)14-4-12(17)2-3-13(14)19-15/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 328.81 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 58475453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).