5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

C18H17NO4 — CID 1236399

IUPAC5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C18H17NO4/c1-20-14-5-3-4-12(18(14)21-2)17-13-9-16-15(22-10-23-16)8-11(13)6-7-19-17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyFTNQVLZYOOGFMI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds3

About 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 1236399) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID1236399
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C18H17NO4/c1-20-14-5-3-4-12(18(14)21-2)17-13-9-16-15(22-10-23-16)8-11(13)6-7-19-17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyFTNQVLZYOOGFMI-UHFFFAOYSA-N
XLogP2.83
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 1236399) is 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is FTNQVLZYOOGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-20-14-5-3-4-12(18(14)21-2)17-13-9-16-15(22-10-23-16)8-11(13)6-7-19-17/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 311.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 1236399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).