(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide

C20H19N2O3+ — CID 8828960

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[n+]1ccc2ccccc2c1
InChIInChI=1S/C20H18N2O3/c1-14(22-9-8-15-4-2-3-5-16(15)13-22)20(23)21-17-6-7-18-19(12-17)25-11-10-24-18/h2-9,12-14H,10-11H2,1H3/p+1/t14-/m1/s1
InChIKeyVYZZTPDZCFRITB-CQSZACIVSA-O
MW335.38 g/mol
LogP3.10
Rot. Bonds3

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide (PubChem CID 8828960) has the molecular formula C20H19N2O3+ and a molecular weight of 335.38 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
PubChem CID8828960
Molecular FormulaC20H19N2O3+
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[n+]1ccc2ccccc2c1
InChIInChI=1S/C20H18N2O3/c1-14(22-9-8-15-4-2-3-5-16(15)13-22)20(23)21-17-6-7-18-19(12-17)25-11-10-24-18/h2-9,12-14H,10-11H2,1H3/p+1/t14-/m1/s1
InChIKeyVYZZTPDZCFRITB-CQSZACIVSA-O
XLogP3.10
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717715
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
CID 8828083
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
(2R)-N-(1,3-benzodioxol-5-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717718
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877474
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861875
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 112768810
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide (CID 8828960) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[n+]1ccc2ccccc2c1.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide?
The InChIKey is VYZZTPDZCFRITB-CQSZACIVSA-O. The full InChI is InChI=1S/C20H18N2O3/c1-14(22-9-8-15-4-2-3-5-16(15)13-22)20(23)21-17-6-7-18-19(12-17)25-11-10-24-18/h2-9,12-14H,10-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide has a molecular weight of 335.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide is sourced from PubChem (CID 8828960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).