2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide

C16H21N2O3+ — CID 8786631

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C16H20N2O3/c1-4-6-17-16(19)11-18-7-5-12-8-14(20-2)15(21-3)9-13(12)10-18/h1,8-9H,5-7,10-11H2,2-3H3,(H,17,19)/p+1
InChIKeyWTNCATDBIVTSOH-UHFFFAOYSA-O
MW289.36 g/mol
LogP-0.61
Rot. Bonds5

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide (PubChem CID 8786631) has the molecular formula C16H21N2O3+ and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
PubChem CID8786631
Molecular FormulaC16H21N2O3+
Molecular Weight289.36 g/mol
Exact Mass289.15
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C16H20N2O3/c1-4-6-17-16(19)11-18-7-5-12-8-14(20-2)15(21-3)9-13(12)10-18/h1,8-9H,5-7,10-11H2,2-3H3,(H,17,19)/p+1
InChIKeyWTNCATDBIVTSOH-UHFFFAOYSA-O
XLogP-0.61
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide 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

N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
CID 2467877
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2107540
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8760344
N-(3,5-dichloro-2-pyridinyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8786566
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide (CID 8786631) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is WTNCATDBIVTSOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O3/c1-4-6-17-16(19)11-18-7-5-12-8-14(20-2)15(21-3)9-13(12)10-18/h1,8-9H,5-7,10-11H2,2-3H3,(H,17,19)/p+1.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 289.36 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 8786631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).