prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate

C16H18N2O5 — CID 14075600

IUPACprop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate
SMILESC=CCOC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C16H18N2O5/c1-5-6-23-16(20)18-14-11-8-13(22-4)12(21-3)7-10(11)9(2)17-15(14)19/h5,7-8H,1,6H2,2-4H3,(H,17,19)(H,18,20)
InChIKeyXFQBQSOBVXHHTC-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.59
Rot. Bonds5

About prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate

prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate (PubChem CID 14075600) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate
PubChem CID14075600
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameprop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate
SMILESC=CCOC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12
InChIInChI=1S/C16H18N2O5/c1-5-6-23-16(20)18-14-11-8-13(22-4)12(21-3)7-10(11)9(2)17-15(14)19/h5,7-8H,1,6H2,2-4H3,(H,17,19)(H,18,20)
InChIKeyXFQBQSOBVXHHTC-UHFFFAOYSA-N
XLogP2.59
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate 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 prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate?
The IUPAC name of prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate (CID 14075600) is prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate.
What is the SMILES notation for prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate?
The canonical SMILES for prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate is C=CCOC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12.
What is the InChIKey of prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate?
The InChIKey is XFQBQSOBVXHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-5-6-23-16(20)18-14-11-8-13(22-4)12(21-3)7-10(11)9(2)17-15(14)19/h5,7-8H,1,6H2,2-4H3,(H,17,19)(H,18,20).
What are the key properties of prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate?
prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate has a molecular weight of 318.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate is sourced from PubChem (CID 14075600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).