1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea

C20H24N3O5+ — CID 7079074

IUPAC1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1
InChIInChI=1S/C20H23N3O5/c1-23-8-7-12-9-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-5-4-6-14(10-13)25-2/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)/p+1/t19-/m1/s1
InChIKeyMLJYZOQWPQJOFA-LJQANCHMSA-O
MW386.43 g/mol
LogP1.32
Rot. Bonds4

About 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea

1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea (PubChem CID 7079074) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea
PubChem CID7079074
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1
InChIInChI=1S/C20H23N3O5/c1-23-8-7-12-9-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-5-4-6-14(10-13)25-2/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)/p+1/t19-/m1/s1
InChIKeyMLJYZOQWPQJOFA-LJQANCHMSA-O
XLogP1.32
TPSA82.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(1S)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethyl] acetate
CID 6567720
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
CID 3701268
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312
N-[(2R)-4-cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
CID 6573824
(3R)-3-[2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]acetyl]-3-methyloxolan-2-one
CID 7078015
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate
CID 3734154
(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 8016709
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea (CID 7079074) is 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c1.
What is the InChIKey of 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is MLJYZOQWPQJOFA-LJQANCHMSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-23-8-7-12-9-15-17(28-11-27-15)18(26-3)16(12)19(23)22-20(24)21-13-5-4-6-14(10-13)25-2/h4-6,9-10,19H,7-8,11H2,1-3H3,(H2,21,22,24)/p+1/t19-/m1/s1.
What are the key properties of 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea?
1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 386.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 7079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).