(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C22H23NO5 — CID 6109780

IUPAC(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1
InChIInChI=1S/C22H23NO5/c1-23-10-9-16-17(12-23)20(26-3)22-21(27-13-28-22)19(16)18(24)8-7-14-5-4-6-15(11-14)25-2/h4-8,11H,9-10,12-13H2,1-3H3/b8-7+
InChIKeyBUWJLRIUMCZMTR-BQYQJAHWSA-N
MW381.43 g/mol
LogP3.32
Rot. Bonds5

About (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 6109780) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID6109780
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1
InChIInChI=1S/C22H23NO5/c1-23-10-9-16-17(12-23)20(26-3)22-21(27-13-28-22)19(16)18(24)8-7-14-5-4-6-15(11-14)25-2/h4-8,11H,9-10,12-13H2,1-3H3/b8-7+
InChIKeyBUWJLRIUMCZMTR-BQYQJAHWSA-N
XLogP3.32
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 6109780) is (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1.
What is the InChIKey of (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BUWJLRIUMCZMTR-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23NO5/c1-23-10-9-16-17(12-23)20(26-3)22-21(27-13-28-22)19(16)18(24)8-7-14-5-4-6-15(11-14)25-2/h4-8,11H,9-10,12-13H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).