[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

C22H25NO4 — CID 7981978

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C22H25NO4/c1-15-7-6-10-20(16(15)2)26-14-21(24)27-17(3)22(25)23-12-11-18-8-4-5-9-19(18)13-23/h4-10,17H,11-14H2,1-3H3/t17-/m1/s1
InChIKeyJWMPSASOZJACEM-QGZVFWFLSA-N
MW367.45 g/mol
LogP3.20
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7981978) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID7981978
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C22H25NO4/c1-15-7-6-10-20(16(15)2)26-14-21(24)27-17(3)22(25)23-12-11-18-8-4-5-9-19(18)13-23/h4-10,17H,11-14H2,1-3H3/t17-/m1/s1
InChIKeyJWMPSASOZJACEM-QGZVFWFLSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814523
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608739
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997623
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922898
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 55525249
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7694806
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982005
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363839
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2109624

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (CID 7981978) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is JWMPSASOZJACEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-7-6-10-20(16(15)2)26-14-21(24)27-17(3)22(25)23-12-11-18-8-4-5-9-19(18)13-23/h4-10,17H,11-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7981978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).