[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone

C20H27N5O4S — CID 98759295

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C20H27N5O4S/c1-13-10-23(11-14(2)29-13)20(26)19-15(3)25(22-21-19)18-7-5-6-16-12-24(30(4,27)28)9-8-17(16)18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyONJOLLPGLQJAAY-KBPBESRZSA-N
MW433.53 g/mol
LogP1.14
Rot. Bonds3

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone (PubChem CID 98759295) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone
PubChem CID98759295
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C20H27N5O4S/c1-13-10-23(11-14(2)29-13)20(26)19-15(3)25(22-21-19)18-7-5-6-16-12-24(30(4,27)28)9-8-17(16)18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyONJOLLPGLQJAAY-KBPBESRZSA-N
XLogP1.14
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 95307293
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone
CID 95331262
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 95340044
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone
CID 56804436
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287
N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
(3-hydroxyazetidin-1-yl)-(5-methyl-1-quinolin-5-yltriazol-4-yl)methanone
CID 71919997

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone (CID 98759295) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone is Cc1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone?
The InChIKey is ONJOLLPGLQJAAY-KBPBESRZSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-13-10-23(11-14(2)29-13)20(26)19-15(3)25(22-21-19)18-7-5-6-16-12-24(30(4,27)28)9-8-17(16)18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone has a molecular weight of 433.53 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]methanone is sourced from PubChem (CID 98759295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).