5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

C20H16N8O5 — CID 91165513

About 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91165513) has the molecular formula C20H16N8O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91165513
• Molecular Formula: C20H16N8O5
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.12
• IUPAC Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5nnnc5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C20H16N8O5/c21-14-15(17(30)16(14)29)27-4-3-10-2-1-9(5-11(10)8-27)7-22-18(31)12-6-13(19(32)33)28-20(23-12)24-25-26-28/h1-2,5-6H,3-4,7-8,21H2,(H,22,31)(H,32,33)
• InChIKey: RICKKJBBYOLULA-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 185.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91165513) is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5nnnc5n4)cc3C2)c(=O)c1=O.

What is the InChIKey of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is RICKKJBBYOLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O5/c21-14-15(17(30)16(14)29)27-4-3-10-2-1-9(5-11(10)8-27)7-22-18(31)12-6-13(19(32)33)28-20(23-12)24-25-26-28/h1-2,5-6H,3-4,7-8,21H2,(H,22,31)(H,32,33).

What are the key properties of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 448.40 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91165513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).