5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid

C21H24NO8P — CID 24837672

IUPAC5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid
SMILESCCCOc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1OC.O=P(O)(O)O
InChIInChI=1S/C21H21NO4.H3O4P/c1-3-8-24-18-5-4-14(10-19(18)23-2)9-17-16-12-21-20(25-13-26-21)11-15(16)6-7-22-17;1-5(2,3)4/h4-7,10-12H,3,8-9,13H2,1-2H3;(H3,1,2,3,4)
InChIKeyUBBVXURNGIMLFP-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.42
Rot. Bonds6

About 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid

5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid (PubChem CID 24837672) has the molecular formula C21H24NO8P and a molecular weight of 449.40 g/mol. Its IUPAC name is 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid.

Molecular Properties

Compound Name5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid
PubChem CID24837672
Molecular FormulaC21H24NO8P
Molecular Weight449.40 g/mol
Exact Mass449.12
IUPAC Name5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid
SMILESCCCOc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1OC.O=P(O)(O)O
InChIInChI=1S/C21H21NO4.H3O4P/c1-3-8-24-18-5-4-14(10-19(18)23-2)9-17-16-12-21-20(25-13-26-21)11-15(16)6-7-22-17;1-5(2,3)4/h4-7,10-12H,3,8-9,13H2,1-2H3;(H3,1,2,3,4)
InChIKeyUBBVXURNGIMLFP-UHFFFAOYSA-N
XLogP3.42
TPSA127.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid 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

5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
1-(1,3-benzodioxol-4-ylmethyl)-6-methoxyisoquinolin-7-ol
CID 162861312
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
CID 69459631
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55635271
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid?
The IUPAC name of 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid (CID 24837672) is 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid.
What is the SMILES notation for 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid?
The canonical SMILES for 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid is CCCOc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1OC.O=P(O)(O)O.
What is the InChIKey of 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid?
The InChIKey is UBBVXURNGIMLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.H3O4P/c1-3-8-24-18-5-4-14(10-19(18)23-2)9-17-16-12-21-20(25-13-26-21)11-15(16)6-7-22-17;1-5(2,3)4/h4-7,10-12H,3,8-9,13H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid?
5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid has a molecular weight of 449.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid is sourced from PubChem (CID 24837672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).