5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline

C18H15NO3 — CID 639536

IUPAC5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C18H15NO3/c1-20-14-4-2-12(3-5-14)8-16-15-10-18-17(21-11-22-18)9-13(15)6-7-19-16/h2-7,9-10H,8,11H2,1H3
InChIKeySJQUHHVDBQGYPL-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.56
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline

5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 639536) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID639536
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1
InChIInChI=1S/C18H15NO3/c1-20-14-4-2-12(3-5-14)8-16-15-10-18-17(21-11-22-18)9-13(15)6-7-19-16/h2-7,9-10H,8,11H2,1H3
InChIKeySJQUHHVDBQGYPL-UHFFFAOYSA-N
XLogP3.56
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline (CID 639536) is 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline is COc1ccc(Cc2nccc3cc4c(cc23)OCO4)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is SJQUHHVDBQGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-20-14-4-2-12(3-5-14)8-16-15-10-18-17(21-11-22-18)9-13(15)6-7-19-16/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline?
5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 293.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 639536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).