[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H19NO5 — CID 2487738

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H19NO5/c22-19(21-10-9-14-5-1-2-6-15(14)11-21)13-25-20(23)18-12-24-16-7-3-4-8-17(16)26-18/h1-8,18H,9-13H2/t18-/m1/s1
InChIKeyYMGDOYXMFNGRRJ-GOSISDBHSA-N
MW353.37 g/mol
LogP1.95
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2487738) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2487738
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H19NO5/c22-19(21-10-9-14-5-1-2-6-15(14)11-21)13-25-20(23)18-12-24-16-7-3-4-8-17(16)26-18/h1-8,18H,9-13H2/t18-/m1/s1
InChIKeyYMGDOYXMFNGRRJ-GOSISDBHSA-N
XLogP1.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5008753
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2122942
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861710
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862160
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407277
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2487738) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCC(=O)N1CCc2ccccc2C1)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is YMGDOYXMFNGRRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO5/c22-19(21-10-9-14-5-1-2-6-15(14)11-21)13-25-20(23)18-12-24-16-7-3-4-8-17(16)26-18/h1-8,18H,9-13H2/t18-/m1/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2487738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).