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

C19H25N5O4S — CID 95307293

IUPAC[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOC[C@@H]2C)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H25N5O4S/c1-13-12-28-10-9-23(13)19(25)18-14(2)24(21-20-18)17-6-4-5-15-11-22(29(3,26)27)8-7-16(15)17/h4-6,13H,7-12H2,1-3H3/t13-/m0/s1
InChIKeyHQAKEQQLWVDCIO-ZDUSSCGKSA-N
MW419.51 g/mol
LogP0.75
Rot. Bonds3

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

[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 95307293) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID95307293
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOC[C@@H]2C)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H25N5O4S/c1-13-12-28-10-9-23(13)19(25)18-14(2)24(21-20-18)17-6-4-5-15-11-22(29(3,26)27)8-7-16(15)17/h4-6,13H,7-12H2,1-3H3/t13-/m0/s1
InChIKeyHQAKEQQLWVDCIO-ZDUSSCGKSA-N
XLogP0.75
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 95340044
[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 95342890
[(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
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
[(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
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
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
4-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 112532073
N-[4-(3-methylmorpholine-4-carbonyl)phenyl]methanesulfonamide
CID 47174328

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 95307293) is [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is Cc1c(C(=O)N2CCOC[C@@H]2C)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is HQAKEQQLWVDCIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-13-12-28-10-9-23(13)19(25)18-14(2)24(21-20-18)17-6-4-5-15-11-22(29(3,26)27)8-7-16(15)17/h4-6,13H,7-12H2,1-3H3/t13-/m0/s1.
What are the key properties of [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 95307293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).