2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol

C20H27NO3 — CID 145025346

IUPAC2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
SMILESCOC1=CC=C2[C@@H](C)N(C)CC[C@]2(c2c(C)ccc(OC)c2O)C1
InChIInChI=1S/C20H27NO3/c1-13-6-9-17(24-5)19(22)18(13)20-10-11-21(3)14(2)16(20)8-7-15(12-20)23-4/h6-9,14,22H,10-12H2,1-5H3/t14-,20+/m1/s1
InChIKeyGJRZFPOPQRFMIL-VLIAUNLRSA-N
MW329.44 g/mol
LogP3.53
Rot. Bonds3

About 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol

2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol (PubChem CID 145025346) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol.

Molecular Properties

Compound Name2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
PubChem CID145025346
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
SMILESCOC1=CC=C2[C@@H](C)N(C)CC[C@]2(c2c(C)ccc(OC)c2O)C1
InChIInChI=1S/C20H27NO3/c1-13-6-9-17(24-5)19(22)18(13)20-10-11-21(3)14(2)16(20)8-7-15(12-20)23-4/h6-9,14,22H,10-12H2,1-5H3/t14-,20+/m1/s1
InChIKeyGJRZFPOPQRFMIL-VLIAUNLRSA-N
XLogP3.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol with MolForge

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Related Compounds

6-methoxy-2-(6-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-isoquinolin-4a-yl)-3-methylphenol
CID 142473817
17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
CID 142473832
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
6-methoxy-2-(5-methoxy-2-propan-2-yl-1-propylcyclohexa-2,4-dien-1-yl)-3-methylphenol
CID 144887319
17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
CID 142473821
2-[1-(aminomethyl)cyclobutyl]-6-methoxy-3-methylphenol
CID 117316580
(3R,6aR)-6,8-dimethoxy-2,3,11-trimethyl-1,3,6a,7-tetrahydroindeno[1,2-d]isoindole
CID 174044276
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
CID 145410413
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
CID 53358974
(1R,9S,12R)-4,13-dimethoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
CID 24942059
3-hydroxy-4-methoxy-14-methyl-14-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5,8,10-pentaen-12-one
CID 74941880

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol?
The IUPAC name of 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol (CID 145025346) is 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol.
What is the SMILES notation for 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol?
The canonical SMILES for 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol is COC1=CC=C2[C@@H](C)N(C)CC[C@]2(c2c(C)ccc(OC)c2O)C1.
What is the InChIKey of 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol?
The InChIKey is GJRZFPOPQRFMIL-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-13-6-9-17(24-5)19(22)18(13)20-10-11-21(3)14(2)16(20)8-7-15(12-20)23-4/h6-9,14,22H,10-12H2,1-5H3/t14-,20+/m1/s1.
What are the key properties of 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol?
2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol has a molecular weight of 329.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol is sourced from PubChem (CID 145025346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).