(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol

C22H27NO6 — CID 25425907

IUPAC(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
SMILESCOc1ccc(OC)c([C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1
InChIInChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyGREBKDKZYPDUEK-IAGOWNOFSA-N
MW401.46 g/mol
LogP3.09
Rot. Bonds6

About (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol

(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol (PubChem CID 25425907) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
PubChem CID25425907
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
SMILESCOc1ccc(OC)c([C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1
InChIInChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyGREBKDKZYPDUEK-IAGOWNOFSA-N
XLogP3.09
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol with MolForge

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Related Compounds

(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
(1S)-1-(1,3-benzodioxol-5-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 7078658
(1S)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079003
(1R)-1-[(2R)-1,1,2,3,3,6-hexamethyl-2H-inden-5-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 40962551
N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411
(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 51666826
[2,3-dimethoxy-6-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenyl]methanol
CID 4235574
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-methoxyphenyl)ethylidene]hydroxylamine
CID 42616306
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)ethylidene]hydroxylamine;hydrochloride
CID 71753114
(1S)-1-(2,4-dimethoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079054

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol (CID 25425907) is (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol.
What is the SMILES notation for (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The canonical SMILES for (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol is COc1ccc(OC)c([C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1.
What is the InChIKey of (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The InChIKey is GREBKDKZYPDUEK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-10-14(25-2)5-6-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol has a molecular weight of 401.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol is sourced from PubChem (CID 25425907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).