propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

C20H23ClN2O4 — CID 171347402

IUPACpropyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-4-12-26-20(25)14-8-9-16-17-13(14)6-5-7-15(17)18(23)22(19(16)24)11-10-21(2)3;/h5-9H,4,10-12H2,1-3H3;1H
InChIKeyCADPYOFGQFKLSX-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.99
Rot. Bonds6

About propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (PubChem CID 171347402) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
PubChem CID171347402
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namepropyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-4-12-26-20(25)14-8-9-16-17-13(14)6-5-7-15(17)18(23)22(19(16)24)11-10-21(2)3;/h5-9H,4,10-12H2,1-3H3;1H
InChIKeyCADPYOFGQFKLSX-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The IUPAC name of propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (CID 171347402) is propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.
What is the SMILES notation for propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The canonical SMILES for propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is CCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl.
What is the InChIKey of propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The InChIKey is CADPYOFGQFKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.ClH/c1-4-12-26-20(25)14-8-9-16-17-13(14)6-5-7-15(17)18(23)22(19(16)24)11-10-21(2)3;/h5-9H,4,10-12H2,1-3H3;1H.
What are the key properties of propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 171347402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).