methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate

C21H26NO5+ — CID 7055415

IUPACmethyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OC)cc2)[NH2+]CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H25NO5/c1-24-16-7-5-14(6-8-16)13-21(20(23)27-4)17-12-19(26-3)18(25-2)11-15(17)9-10-22-21/h5-8,11-12,22H,9-10,13H2,1-4H3/p+1/t21-/m1/s1
InChIKeyRNBAXZQEZTWZAM-OAQYLSRUSA-O
MW372.44 g/mol
LogP1.44
Rot. Bonds6

About methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate

methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate (PubChem CID 7055415) has the molecular formula C21H26NO5+ and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
PubChem CID7055415
Molecular FormulaC21H26NO5+
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Namemethyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OC)cc2)[NH2+]CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H25NO5/c1-24-16-7-5-14(6-8-16)13-21(20(23)27-4)17-12-19(26-3)18(25-2)11-15(17)9-10-22-21/h5-8,11-12,22H,9-10,13H2,1-4H3/p+1/t21-/m1/s1
InChIKeyRNBAXZQEZTWZAM-OAQYLSRUSA-O
XLogP1.44
TPSA70.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate with MolForge

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Related Compounds

6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
CID 2752386
bis[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl] oxalate
CID 69307332
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110648172
bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
CID 67931956
(12S)-4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 102208528
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
2-(4-methoxyphenyl)-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]acetohydrazide
CID 18284769
methyl 1-(cyclopropylmethylamino)-6-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 61001121
2-(4-fluorophenyl)-N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]acetamide
CID 110294576
N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]-3-methoxybenzamide
CID 110294566
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]-3-(4-methoxyphenyl)propanamide
CID 110636033

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The IUPAC name of methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate (CID 7055415) is methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The canonical SMILES for methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate is COC(=O)[C@]1(Cc2ccc(OC)cc2)[NH2+]CCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
The InChIKey is RNBAXZQEZTWZAM-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H25NO5/c1-24-16-7-5-14(6-8-16)13-21(20(23)27-4)17-12-19(26-3)18(25-2)11-15(17)9-10-22-21/h5-8,11-12,22H,9-10,13H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate?
methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 7055415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).