(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium

C15H21ClNO2+ — CID 14867721

IUPAC(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](CCl)C[N+]1(C)CC2
InChIInChI=1S/C15H21ClNO2/c1-17-5-4-10-6-13(18-2)14(19-3)7-12(10)15(17)11(8-16)9-17/h6-7,11,15H,4-5,8-9H2,1-3H3/q+1/t11-,15+,17?/m0/s1
InChIKeyYYCWFMVMJHXYRM-HAHZRWCASA-N
MW282.79 g/mol
LogP2.62
Rot. Bonds3

About (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium

(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium (PubChem CID 14867721) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium.

Molecular Properties

Compound Name(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
PubChem CID14867721
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](CCl)C[N+]1(C)CC2
InChIInChI=1S/C15H21ClNO2/c1-17-5-4-10-6-13(18-2)14(19-3)7-12(10)15(17)11(8-16)9-17/h6-7,11,15H,4-5,8-9H2,1-3H3/q+1/t11-,15+,17?/m0/s1
InChIKeyYYCWFMVMJHXYRM-HAHZRWCASA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867731
2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide
CID 44727251
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
CID 3078136
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
CID 52993803
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 2752269
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619

Frequently Asked Questions

What is the IUPAC name of (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The IUPAC name of (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium (CID 14867721) is (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium.
What is the SMILES notation for (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The canonical SMILES for (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium is COc1cc2c(cc1OC)[C@H]1[C@@H](CCl)C[N+]1(C)CC2.
What is the InChIKey of (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The InChIKey is YYCWFMVMJHXYRM-HAHZRWCASA-N. The full InChI is InChI=1S/C15H21ClNO2/c1-17-5-4-10-6-13(18-2)14(19-3)7-12(10)15(17)11(8-16)9-17/h6-7,11,15H,4-5,8-9H2,1-3H3/q+1/t11-,15+,17?/m0/s1.
What are the key properties of (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium has a molecular weight of 282.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium is sourced from PubChem (CID 14867721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).