7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride

C25H28ClN5O4S — CID 67135513

IUPAC7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride
SMILESCc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc(CC3CCS(O)(O)CC3)n12.Cl
InChIInChI=1S/C25H27N5O4S.ClH/c1-15-10-21-20(12-19(15)25(32)29-13-17-4-2-3-5-18(17)14-29)26-24(31)23-28-27-22(30(21)23)11-16-6-8-35(33,34)9-7-16;/h2-5,10,12,16,33-34H,6-9,11,13-14H2,1H3,(H,26,31);1H
InChIKeyJTIQXGIPSFZAGB-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.16
Rot. Bonds3

About 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride

7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride (PubChem CID 67135513) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride.

Molecular Properties

Compound Name7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride
PubChem CID67135513
Molecular FormulaC25H28ClN5O4S
Molecular Weight530.05 g/mol
Exact Mass529.16
IUPAC Name7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride
SMILESCc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc(CC3CCS(O)(O)CC3)n12.Cl
InChIInChI=1S/C25H27N5O4S.ClH/c1-15-10-21-20(12-19(15)25(32)29-13-17-4-2-3-5-18(17)14-29)26-24(31)23-28-27-22(30(21)23)11-16-6-8-35(33,34)9-7-16;/h2-5,10,12,16,33-34H,6-9,11,13-14H2,1H3,(H,26,31);1H
InChIKeyJTIQXGIPSFZAGB-UHFFFAOYSA-N
XLogP4.16
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride with MolForge

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Related Compounds

7-(1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-[(1S,2S)-2-phenylmethoxycyclopentyl]-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58574982
7-(5-chloro-2,3-dihydroindole-1-carbonyl)-1-(cyclopropylmethyl)-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575332
8-cyclopropyl-7-(1,3-dihydroisoindole-2-carbonyl)-1-heptan-4-yl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 70225527
7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1R,2R)-2-hydroxycyclopentyl]-8-methyl-5H-imidazo[1,5-a]quinoxalin-4-one
CID 67133760
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
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
8-methyl-7-(4-methyl-1,3-dihydroisoindole-2-carbonyl)-1-(oxolan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 58575436
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
7-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-imidazo[1,5-a]quinoxalin-4-one
CID 46910392
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-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-8-methyl-1-(oxan-3-yl)-5H-imidazo[1,5-a]quinoxalin-4-one;hydrochloride
CID 162340374
7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 58575379

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride?
The IUPAC name of 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride (CID 67135513) is 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride.
What is the SMILES notation for 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride?
The canonical SMILES for 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride is Cc1cc2c(cc1C(=O)N1Cc3ccccc3C1)[nH]c(=O)c1nnc(CC3CCS(O)(O)CC3)n12.Cl.
What is the InChIKey of 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride?
The InChIKey is JTIQXGIPSFZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S.ClH/c1-15-10-21-20(12-19(15)25(32)29-13-17-4-2-3-5-18(17)14-29)26-24(31)23-28-27-22(30(21)23)11-16-6-8-35(33,34)9-7-16;/h2-5,10,12,16,33-34H,6-9,11,13-14H2,1H3,(H,26,31);1H.
What are the key properties of 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride?
7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride has a molecular weight of 530.05 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dihydroisoindole-2-carbonyl)-1-[(1,1-dihydroxythian-4-yl)methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one;hydrochloride is sourced from PubChem (CID 67135513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).