(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C19H21NO4 — CID 163032541

IUPAC(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C19H21NO4/c1-12-15-9-18(22-2)16(21)8-14(15)5-6-20(12)10-13-3-4-17-19(7-13)24-11-23-17/h3-4,7-9,12,21H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeySRUJDGSAEXMGPS-GFCCVEGCSA-N
MW327.38 g/mol
LogP3.25
Rot. Bonds3

About (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 163032541) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID163032541
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C
InChIInChI=1S/C19H21NO4/c1-12-15-9-18(22-2)16(21)8-14(15)5-6-20(12)10-13-3-4-17-19(7-13)24-11-23-17/h3-4,7-9,12,21H,5-6,10-11H2,1-2H3/t12-/m1/s1
InChIKeySRUJDGSAEXMGPS-GFCCVEGCSA-N
XLogP3.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

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Related Compounds

(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100
6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 23806167
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
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
CID 7692709
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362397
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
2-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 6351542
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 100848509
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 163032541) is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol is COc1cc2c(cc1O)CCN(Cc1ccc3c(c1)OCO3)[C@@H]2C.
What is the InChIKey of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is SRUJDGSAEXMGPS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-15-9-18(22-2)16(21)8-14(15)5-6-20(12)10-13-3-4-17-19(7-13)24-11-23-17/h3-4,7-9,12,21H,5-6,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 327.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 163032541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).