(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate

C17H21NO4 — CID 70688424

IUPAC(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate
SMILESC=CCCC1=NCC(OC(C)=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C17H21NO4/c1-5-6-7-14-12-8-15(20-3)16(21-4)9-13(12)17(10-18-14)22-11(2)19/h5,8-9,17H,1,6-7,10H2,2-4H3
InChIKeyHLWOHIBSDZNSEO-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.08
Rot. Bonds6

About (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate

(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate (PubChem CID 70688424) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate.

Molecular Properties

Compound Name(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate
PubChem CID70688424
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate
SMILESC=CCCC1=NCC(OC(C)=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C17H21NO4/c1-5-6-7-14-12-8-15(20-3)16(21-4)9-13(12)17(10-18-14)22-11(2)19/h5,8-9,17H,1,6-7,10H2,2-4H3
InChIKeyHLWOHIBSDZNSEO-UHFFFAOYSA-N
XLogP3.08
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate?
The IUPAC name of (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate (CID 70688424) is (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate.
What is the SMILES notation for (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate?
The canonical SMILES for (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate is C=CCCC1=NCC(OC(C)=O)c2cc(OC)c(OC)cc21.
What is the InChIKey of (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate?
The InChIKey is HLWOHIBSDZNSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-6-7-14-12-8-15(20-3)16(21-4)9-13(12)17(10-18-14)22-11(2)19/h5,8-9,17H,1,6-7,10H2,2-4H3.
What are the key properties of (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate?
(1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate has a molecular weight of 303.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enyl-6,7-dimethoxy-3,4-dihydroisoquinolin-4-yl) acetate is sourced from PubChem (CID 70688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).