8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid

C18H20N6O2 — CID 169377248

About 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid

8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid (PubChem CID 169377248) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid
• PubChem CID: 169377248
• Molecular Formula: C18H20N6O2
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16
• IUPAC Name: 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid
• SMILES: NC1=NC2(CCCCC2)N(c2cccc3ccc(C(=O)O)nc23)C(N)=N1
• InChI: InChI=1S/C18H20N6O2/c19-16-22-17(20)24(18(23-16)9-2-1-3-10-18)13-6-4-5-11-7-8-12(15(25)26)21-14(11)13/h4-8H,1-3,9-10H2,(H,25,26)(H4,19,20,22,23)
• InChIKey: YBRJRWYCDZGGSL-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 130.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.40
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid?

The IUPAC name of 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid (CID 169377248) is 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid.

What is the SMILES notation for 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid?

The canonical SMILES for 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid is NC1=NC2(CCCCC2)N(c2cccc3ccc(C(=O)O)nc23)C(N)=N1.

What is the InChIKey of 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid?

The InChIKey is YBRJRWYCDZGGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-16-22-17(20)24(18(23-16)9-2-1-3-10-18)13-6-4-5-11-7-8-12(15(25)26)21-14(11)13/h4-8H,1-3,9-10H2,(H,25,26)(H4,19,20,22,23).

What are the key properties of 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid?

8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid is sourced from PubChem (CID 169377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).