(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium

C15H20NO2+ — CID 6572752

IUPAC(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESC#CC[NH+]1CCc2cc(OC)c(OC)cc2[C@@H]1C
InChIInChI=1S/C15H19NO2/c1-5-7-16-8-6-12-9-14(17-3)15(18-4)10-13(12)11(16)2/h1,9-11H,6-8H2,2-4H3/p+1/t11-/m0/s1
InChIKeyIIRXVYCZSANUBQ-NSHDSACASA-O
MW246.33 g/mol
LogP0.84
Rot. Bonds3

About (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6572752) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6572752
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESC#CC[NH+]1CCc2cc(OC)c(OC)cc2[C@@H]1C
InChIInChI=1S/C15H19NO2/c1-5-7-16-8-6-12-9-14(17-3)15(18-4)10-13(12)11(16)2/h1,9-11H,6-8H2,2-4H3/p+1/t11-/m0/s1
InChIKeyIIRXVYCZSANUBQ-NSHDSACASA-O
XLogP0.84
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium 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

6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 174067218
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254135
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6572752) is (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium is C#CC[NH+]1CCc2cc(OC)c(OC)cc2[C@@H]1C.
What is the InChIKey of (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is IIRXVYCZSANUBQ-NSHDSACASA-O. The full InChI is InChI=1S/C15H19NO2/c1-5-7-16-8-6-12-9-14(17-3)15(18-4)10-13(12)11(16)2/h1,9-11H,6-8H2,2-4H3/p+1/t11-/m0/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 246.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6572752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).