5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid

C12H11N3O3 — CID 82571623

IUPAC5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid
SMILESNCC(=O)Nc1cccc2c(C(=O)O)nccc12
InChIInChI=1S/C12H11N3O3/c13-6-10(16)15-9-3-1-2-8-7(9)4-5-14-11(8)12(17)18/h1-5H,6,13H2,(H,15,16)(H,17,18)
InChIKeyROLBYWQGEBIKKY-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.83
Rot. Bonds3

About 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid

5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid (PubChem CID 82571623) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid
PubChem CID82571623
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid
SMILESNCC(=O)Nc1cccc2c(C(=O)O)nccc12
InChIInChI=1S/C12H11N3O3/c13-6-10(16)15-9-3-1-2-8-7(9)4-5-14-11(8)12(17)18/h1-5H,6,13H2,(H,15,16)(H,17,18)
InChIKeyROLBYWQGEBIKKY-UHFFFAOYSA-N
XLogP0.83
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid?
The IUPAC name of 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid (CID 82571623) is 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid?
The canonical SMILES for 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid is NCC(=O)Nc1cccc2c(C(=O)O)nccc12.
What is the InChIKey of 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid?
The InChIKey is ROLBYWQGEBIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-6-10(16)15-9-3-1-2-8-7(9)4-5-14-11(8)12(17)18/h1-5H,6,13H2,(H,15,16)(H,17,18).
What are the key properties of 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid?
5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoacetyl)amino]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 82571623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).