5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline

C19H15NO4 — CID 11076

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCc1cc2cc3c(cc2c(Cc2ccc4c(c2)OCO4)n1)OCO3
InChIInChI=1S/C19H15NO4/c1-11-4-13-7-18-19(24-10-23-18)8-14(13)15(20-11)5-12-2-3-16-17(6-12)22-9-21-16/h2-4,6-8H,5,9-10H2,1H3
InChIKeyLLEBCPBJQVCNAD-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.59
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline

5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 11076) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID11076
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCc1cc2cc3c(cc2c(Cc2ccc4c(c2)OCO4)n1)OCO3
InChIInChI=1S/C19H15NO4/c1-11-4-13-7-18-19(24-10-23-18)8-14(13)15(20-11)5-12-2-3-16-17(6-12)22-9-21-16/h2-4,6-8H,5,9-10H2,1H3
InChIKeyLLEBCPBJQVCNAD-UHFFFAOYSA-N
XLogP3.59
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline (CID 11076) is 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline is Cc1cc2cc3c(cc2c(Cc2ccc4c(c2)OCO4)n1)OCO3.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is LLEBCPBJQVCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11-4-13-7-18-19(24-10-23-18)8-14(13)15(20-11)5-12-2-3-16-17(6-12)22-9-21-16/h2-4,6-8H,5,9-10H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline?
5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 321.33 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 11076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).