(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

C22H23N5O — CID 93329272

IUPAC(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1cccc(-c2nnc3c4ccccc4nc(N4C[C@@H](C)O[C@@H](C)C4)n23)c1
InChIInChI=1S/C22H23N5O/c1-14-7-6-8-17(11-14)20-24-25-21-18-9-4-5-10-19(18)23-22(27(20)21)26-12-15(2)28-16(3)13-26/h4-11,15-16H,12-13H2,1-3H3/t15-,16+
InChIKeySTKRITRJBNDBRJ-IYBDPMFKSA-N
MW373.46 g/mol
LogP3.87
Rot. Bonds2

About (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (PubChem CID 93329272) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
PubChem CID93329272
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILESCc1cccc(-c2nnc3c4ccccc4nc(N4C[C@@H](C)O[C@@H](C)C4)n23)c1
InChIInChI=1S/C22H23N5O/c1-14-7-6-8-17(11-14)20-24-25-21-18-9-4-5-10-19(18)23-22(27(20)21)26-12-15(2)28-16(3)13-26/h4-11,15-16H,12-13H2,1-3H3/t15-,16+
InChIKeySTKRITRJBNDBRJ-IYBDPMFKSA-N
XLogP3.87
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2,6-dimethylmorpholine
CID 42852287
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
2,6-dimethyl-4-[9-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 42864436
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064737
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
CID 42852425
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045102

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine (CID 93329272) is (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is Cc1cccc(-c2nnc3c4ccccc4nc(N4C[C@@H](C)O[C@@H](C)C4)n23)c1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
The InChIKey is STKRITRJBNDBRJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14-7-6-8-17(11-14)20-24-25-21-18-9-4-5-10-19(18)23-22(27(20)21)26-12-15(2)28-16(3)13-26/h4-11,15-16H,12-13H2,1-3H3/t15-,16+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine?
(2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine has a molecular weight of 373.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine is sourced from PubChem (CID 93329272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).