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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C49H47N15O9 — CID 159016477

About 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 159016477) has the molecular formula C49H47N15O9 and a molecular weight of 990.01 g/mol. Its IUPAC name is 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 159016477
• Molecular Formula: C49H47N15O9
• Molecular Weight: 990.01 g/mol
• Exact Mass: 989.37
• IUPAC Name: 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)NCC5CCCCC5)n5ncnc5n4)cc3C2)c(=O)c1=O.Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5ncnc5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C28H30N8O4.C21H17N7O5/c29-22-23(25(38)24(22)37)35-9-8-18-7-6-17(10-19(18)14-35)13-30-26(39)20-11-21(36-28(34-20)32-15-33-36)27(40)31-12-16-4-2-1-3-5-16;22-15-16(18(30)17(15)29)27-4-3-11-2-1-10(5-12(11)8-27)7-23-19(31)13-6-14(20(32)33)28-21(26-13)24-9-25-28/h6-7,10-11,15-16H,1-5,8-9,12-14,29H2,(H,30,39)(H,31,40);1-2,5-6,9H,3-4,7-8,22H2,(H,23,31)(H,32,33)
• InChIKey: JTDQJSPSMNSCPS-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 337.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.01
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 159016477) is 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)NCC5CCCCC5)n5ncnc5n4)cc3C2)c(=O)c1=O.Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5ncnc5n4)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]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is JTDQJSPSMNSCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4.C21H17N7O5/c29-22-23(25(38)24(22)37)35-9-8-18-7-6-17(10-19(18)14-35)13-30-26(39)20-11-21(36-28(34-20)32-15-33-36)27(40)31-12-16-4-2-1-3-5-16;22-15-16(18(30)17(15)29)27-4-3-11-2-1-10(5-12(11)8-27)7-23-19(31)13-6-14(20(32)33)28-21(26-13)24-9-25-28/h6-7,10-11,15-16H,1-5,8-9,12-14,29H2,(H,30,39)(H,31,40);1-2,5-6,9H,3-4,7-8,22H2,(H,23,31)(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]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

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;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 990.01 g/mol, XLogP of 0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 20 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]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 159016477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).