2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile

C26H24N6O3 — CID 58575198

IUPAC2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile
SMILESCc1cc2c(cc1C(=O)N1CCc3cccc(C#N)c3C1)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C26H24N6O3/c1-15-11-22-21(28-25(33)24-30-29-23(32(22)24)17-6-9-35-10-7-17)12-19(15)26(34)31-8-5-16-3-2-4-18(13-27)20(16)14-31/h2-4,11-12,17H,5-10,14H2,1H3,(H,28,33)
InChIKeyVSXSCSPEWMDFPE-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.84
Rot. Bonds2

About 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile

2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile (PubChem CID 58575198) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile
PubChem CID58575198
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile
SMILESCc1cc2c(cc1C(=O)N1CCc3cccc(C#N)c3C1)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C26H24N6O3/c1-15-11-22-21(28-25(33)24-30-29-23(32(22)24)17-6-9-35-10-7-17)12-19(15)26(34)31-8-5-16-3-2-4-18(13-27)20(16)14-31/h2-4,11-12,17H,5-10,14H2,1H3,(H,28,33)
InChIKeyVSXSCSPEWMDFPE-UHFFFAOYSA-N
XLogP2.84
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile with MolForge

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Related Compounds

8-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575260
7-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575354
8-(2,3-dihydroindole-1-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575482
7-(5-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58574967
7-(5-chloro-6-fluoro-2,3-dihydroindole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 46910070
8-methyl-1-(oxan-4-yl)-7-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575540
7-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575009
8-methyl-1-(oxan-4-yl)-7-(1,3,4,9-tetrahydroindeno[2,1-c]pyridine-2-carbonyl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575500
8-methyl-7-(4-methyl-1,3-dihydroisoindole-2-carbonyl)-1-(oxolan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575436
6-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-imidazo[1,5-a]quinoxaline-7-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
CID 58575395
8-(2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58574968
7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 46910388

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The IUPAC name of 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile (CID 58575198) is 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile.
What is the SMILES notation for 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The canonical SMILES for 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile is Cc1cc2c(cc1C(=O)N1CCc3cccc(C#N)c3C1)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The InChIKey is VSXSCSPEWMDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-15-11-22-21(28-25(33)24-30-29-23(32(22)24)17-6-9-35-10-7-17)12-19(15)26(34)31-8-5-16-3-2-4-18(13-27)20(16)14-31/h2-4,11-12,17H,5-10,14H2,1H3,(H,28,33).
What are the key properties of 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile has a molecular weight of 468.52 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-1-(oxan-4-yl)-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonyl]-3,4-dihydro-1H-isoquinoline-8-carbonitrile is sourced from PubChem (CID 58575198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).