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

C23H19N7O6 — CID 90824265

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

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90824265) has the molecular formula C23H19N7O6 and a molecular weight of 489.45 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoylpyrazolo[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]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 90824265
• Molecular Formula: C23H19N7O6
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.14
• IUPAC Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: NC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)CN(c3c(N)c(=O)c3=O)CC4)nc12
• InChI: InChI=1S/C23H19N7O6/c24-16-17(19(32)18(16)31)29-4-3-11-2-1-10(5-12(11)9-29)7-26-22(34)14-6-15(23(35)36)30-21(28-14)13(8-27-30)20(25)33/h1-2,5-6,8H,3-4,7,9,24H2,(H2,25,33)(H,26,34)(H,35,36)
• InChIKey: XSNPZJYDIPKPQI-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 203.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-3-carbamoylpyrazolo[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]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90824265) is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoylpyrazolo[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]-3-carbamoylpyrazolo[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]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is NC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)CN(c3c(N)c(=O)c3=O)CC4)nc12.

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

The InChIKey is XSNPZJYDIPKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O6/c24-16-17(19(32)18(16)31)29-4-3-11-2-1-10(5-12(11)9-29)7-26-22(34)14-6-15(23(35)36)30-21(28-14)13(8-27-30)20(25)33/h1-2,5-6,8H,3-4,7,9,24H2,(H2,25,33)(H,26,34)(H,35,36).

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

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 489.45 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90824265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).