[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate

C23H27NO4 — CID 7997623

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C23H27NO4/c1-15-11-16(2)22(17(3)12-15)27-14-21(25)28-18(4)23(26)24-10-9-19-7-5-6-8-20(19)13-24/h5-8,11-12,18H,9-10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyUZHSMTIRSYCPQH-SFHVURJKSA-N
MW381.47 g/mol
LogP3.51
Rot. Bonds5

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 7997623) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID7997623
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C23H27NO4/c1-15-11-16(2)22(17(3)12-15)27-14-21(25)28-18(4)23(26)24-10-9-19-7-5-6-8-20(19)13-24/h5-8,11-12,18H,9-10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyUZHSMTIRSYCPQH-SFHVURJKSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)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
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922898
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981978
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608739
[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363839
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438925
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 55525249
[(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-hydroxybenzoate
CID 7797918
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926448

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate (CID 7997623) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is UZHSMTIRSYCPQH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-11-16(2)22(17(3)12-15)27-14-21(25)28-18(4)23(26)24-10-9-19-7-5-6-8-20(19)13-24/h5-8,11-12,18H,9-10,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 381.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 7997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).