[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

C21H23NO4 — CID 7488792

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO4/c1-15(26-21(24)18-9-7-16(8-10-18)14-25-2)20(23)22-12-11-17-5-3-4-6-19(17)13-22/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeySILVWEYTNPBZHJ-HNNXBMFYSA-N
MW353.42 g/mol
LogP2.96
Rot. Bonds5

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (PubChem CID 7488792) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
PubChem CID7488792
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO4/c1-15(26-21(24)18-9-7-16(8-10-18)14-25-2)20(23)22-12-11-17-5-3-4-6-19(17)13-22/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeySILVWEYTNPBZHJ-HNNXBMFYSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734980
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744313
[(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] 5-bromofuran-2-carboxylate
CID 7716856
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42932632

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (CID 7488792) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The InChIKey is SILVWEYTNPBZHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(26-21(24)18-9-7-16(8-10-18)14-25-2)20(23)22-12-11-17-5-3-4-6-19(17)13-22/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.96, 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] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).