[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone

C22H31N5O3 — CID 95331262

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone
SMILESCOCCN1CCc2c(cccc2-n2nnc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C)C1
InChIInChI=1S/C22H31N5O3/c1-15-12-26(13-16(2)30-15)22(28)21-17(3)27(24-23-21)20-7-5-6-18-14-25(10-11-29-4)9-8-19(18)20/h5-7,15-16H,8-14H2,1-4H3/t15-,16+
InChIKeyQNDALPRURNGTNL-IYBDPMFKSA-N
MW413.52 g/mol
LogP1.83
Rot. Bonds5

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone (PubChem CID 95331262) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone
PubChem CID95331262
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone
SMILESCOCCN1CCc2c(cccc2-n2nnc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C)C1
InChIInChI=1S/C22H31N5O3/c1-15-12-26(13-16(2)30-15)22(28)21-17(3)27(24-23-21)20-7-5-6-18-14-25(10-11-29-4)9-8-19(18)20/h5-7,15-16H,8-14H2,1-4H3/t15-,16+
InChIKeyQNDALPRURNGTNL-IYBDPMFKSA-N
XLogP1.83
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
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
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 95307293
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
(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-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone?
The IUPAC name of [(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) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone is COCCN1CCc2c(cccc2-n2nnc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C)C1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone?
The InChIKey is QNDALPRURNGTNL-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15-12-26(13-16(2)30-15)22(28)21-17(3)27(24-23-21)20-7-5-6-18-14-25(10-11-29-4)9-8-19(18)20/h5-7,15-16H,8-14H2,1-4H3/t15-,16+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone has a molecular weight of 413.52 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 95331262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).