1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C18H24N2O3 — CID 95284341

IUPAC1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC[C@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2C(C)=O)CCO1
InChIInChI=1S/C18H24N2O3/c1-3-16-12-19(8-9-23-16)18(22)17-10-14-6-4-5-7-15(14)11-20(17)13(2)21/h4-7,16-17H,3,8-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyKKYHJKQWIIMDKZ-DLBZAZTESA-N
MW316.40 g/mol
LogP1.60
Rot. Bonds2

About 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 95284341) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID95284341
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC[C@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2C(C)=O)CCO1
InChIInChI=1S/C18H24N2O3/c1-3-16-12-19(8-9-23-16)18(22)17-10-14-6-4-5-7-15(14)11-20(17)13(2)21/h4-7,16-17H,3,8-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyKKYHJKQWIIMDKZ-DLBZAZTESA-N
XLogP1.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730
[2-(aminomethyl)morpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892186
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 30766849
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
[2-(hydroxymethyl)morpholin-4-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 81203025
[2-(hydroxymethyl)morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896735
1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 4967697
2-methyl-1-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 119540316
2-ethylmorpholine-4-carboxylic acid
CID 121455686

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 95284341) is 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC[C@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2C(C)=O)CCO1.
What is the InChIKey of 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is KKYHJKQWIIMDKZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-16-12-19(8-9-23-16)18(22)17-10-14-6-4-5-7-15(14)11-20(17)13(2)21/h4-7,16-17H,3,8-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 95284341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).