1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid

C14H15N3O4 — CID 106237939

IUPAC1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid
SMILESNC(=O)COCCNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H15N3O4/c15-12(18)8-21-6-5-16-13-10-4-2-1-3-9(10)7-11(17-13)14(19)20/h1-4,7H,5-6,8H2,(H2,15,18)(H,16,17)(H,19,20)
InChIKeyUKFNUQVQJLJBBT-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.85
Rot. Bonds7

About 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid

1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid (PubChem CID 106237939) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid
PubChem CID106237939
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid
SMILESNC(=O)COCCNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H15N3O4/c15-12(18)8-21-6-5-16-13-10-4-2-1-3-9(10)7-11(17-13)14(19)20/h1-4,7H,5-6,8H2,(H2,15,18)(H,16,17)(H,19,20)
InChIKeyUKFNUQVQJLJBBT-UHFFFAOYSA-N
XLogP0.85
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid (CID 106237939) is 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid is NC(=O)COCCNc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid?
The InChIKey is UKFNUQVQJLJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-12(18)8-21-6-5-16-13-10-4-2-1-3-9(10)7-11(17-13)14(19)20/h1-4,7H,5-6,8H2,(H2,15,18)(H,16,17)(H,19,20).
What are the key properties of 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid?
1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 106237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).