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

C21H18N8O5 — CID 91035470

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

2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91035470) has the molecular formula C21H18N8O5 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91035470
• Molecular Formula: C21H18N8O5
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Nc1nc2nc(C(=O)NCc3ccc4c(c3)CN(c3c(N)c(=O)c3=O)CC4)cc(C(=O)O)n2n1
• InChI: InChI=1S/C21H18N8O5/c22-14-15(17(31)16(14)30)28-4-3-10-2-1-9(5-11(10)8-28)7-24-18(32)12-6-13(19(33)34)29-21(25-12)26-20(23)27-29/h1-2,5-6H,3-4,7-8,22H2,(H2,23,27)(H,24,32)(H,33,34)
• InChIKey: UGWSVWJJVDMSPD-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
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 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91035470) is 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1nc2nc(C(=O)NCc3ccc4c(c3)CN(c3c(N)c(=O)c3=O)CC4)cc(C(=O)O)n2n1.

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

The InChIKey is UGWSVWJJVDMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O5/c22-14-15(17(31)16(14)30)28-4-3-10-2-1-9(5-11(10)8-28)7-24-18(32)12-6-13(19(33)34)29-21(25-12)26-20(23)27-29/h1-2,5-6H,3-4,7-8,22H2,(H2,23,27)(H,24,32)(H,33,34).

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

2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 462.43 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91035470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).