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

C22H18N6O5 — CID 91306103

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

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91306103) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91306103
• Molecular Formula: C22H18N6O5
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.13
• IUPAC Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5nccc5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C22H18N6O5/c23-17-18(20(30)19(17)29)27-6-4-12-2-1-11(7-13(12)10-27)9-24-21(31)14-8-15(22(32)33)28-16(26-14)3-5-25-28/h1-3,5,7-8H,4,6,9-10,23H2,(H,24,31)(H,32,33)
• InChIKey: CQXJDFKNCPHRIL-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 159.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91306103) is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]pyrazolo[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]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5nccc5n4)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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is CQXJDFKNCPHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c23-17-18(20(30)19(17)29)27-6-4-12-2-1-11(7-13(12)10-27)9-24-21(31)14-8-15(22(32)33)28-16(26-14)3-5-25-28/h1-3,5,7-8H,4,6,9-10,23H2,(H,24,31)(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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 446.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91306103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).