4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C21H21NO4 — CID 71573704

IUPAC4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(C#CC2c3c(cc4c(c3OC)OCO4)CCN2C)cc1
InChIInChI=1S/C21H21NO4/c1-22-11-10-15-12-18-20(26-13-25-18)21(24-3)19(15)17(22)9-6-14-4-7-16(23-2)8-5-14/h4-5,7-8,12,17H,10-11,13H2,1-3H3
InChIKeyUICASQDFFQVVNN-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.01
Rot. Bonds2

About 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 71573704) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID71573704
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(C#CC2c3c(cc4c(c3OC)OCO4)CCN2C)cc1
InChIInChI=1S/C21H21NO4/c1-22-11-10-15-12-18-20(26-13-25-18)21(24-3)19(15)17(22)9-6-14-4-7-16(23-2)8-5-14/h4-5,7-8,12,17H,10-11,13H2,1-3H3
InChIKeyUICASQDFFQVVNN-UHFFFAOYSA-N
XLogP3.01
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573785
4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573705
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 131664591
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]phenyl]-N-oxidohydroxylamine
CID 163181090
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
CID 163129247
N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
CID 163129244
5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
CID 7079206
N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
CID 4653391
5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 52993787

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 71573704) is 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1ccc(C#CC2c3c(cc4c(c3OC)OCO4)CCN2C)cc1.
What is the InChIKey of 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is UICASQDFFQVVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-11-10-15-12-18-20(26-13-25-18)21(24-3)19(15)17(22)9-6-14-4-7-16(23-2)8-5-14/h4-5,7-8,12,17H,10-11,13H2,1-3H3.
What are the key properties of 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 351.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 71573704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).