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

C22H18N8O6 — CID 91515051

About 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91515051) has the molecular formula C22H18N8O6 and a molecular weight of 490.44 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91515051
• Molecular Formula: C22H18N8O6
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.13
• IUPAC Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: NC(=O)c1nnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)CN(c3c(N)c(=O)c3=O)CC4)nc12
• InChI: InChI=1S/C22H18N8O6/c23-14-16(18(32)17(14)31)29-4-3-10-2-1-9(5-11(10)8-29)7-25-21(34)12-6-13(22(35)36)30-20(26-12)15(19(24)33)27-28-30/h1-2,5-6H,3-4,7-8,23H2,(H2,24,33)(H,25,34)(H,35,36)
• InChIKey: CNQMKKMDBLEDMY-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 215.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	-1.41
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 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91515051) is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[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-carbamoyltriazolo[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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid is NC(=O)c1nnn2c(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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is CNQMKKMDBLEDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O6/c23-14-16(18(32)17(14)31)29-4-3-10-2-1-9(5-11(10)8-29)7-25-21(34)12-6-13(22(35)36)30-20(26-12)15(19(24)33)27-28-30/h1-2,5-6H,3-4,7-8,23H2,(H2,24,33)(H,25,34)(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-carbamoyltriazolo[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-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 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]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91515051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).