3-amino-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

C22H19N7O5 — CID 91096857

About 3-amino-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

3-amino-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 91096857) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-amino-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: 3-amino-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: 91096857
• Molecular Formula: C22H19N7O5
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-amino-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)n5ncc(N)c5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C22H19N7O5/c23-13-8-26-29-15(22(33)34)6-14(27-20(13)29)21(32)25-7-10-1-2-11-3-4-28(9-12(11)5-10)17-16(24)18(30)19(17)31/h1-2,5-6,8H,3-4,7,9,23-24H2,(H,25,32)(H,33,34)
• InChIKey: DLUCGPUQWICVCY-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 186.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	-0.32
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 3-amino-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 3-amino-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 91096857) is 3-amino-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 3-amino-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 3-amino-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)n5ncc(N)c5n4)cc3C2)c(=O)c1=O.

What is the InChIKey of 3-amino-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 DLUCGPUQWICVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c23-13-8-26-29-15(22(33)34)6-14(27-20(13)29)21(32)25-7-10-1-2-11-3-4-28(9-12(11)5-10)17-16(24)18(30)19(17)31/h1-2,5-6,8H,3-4,7,9,23-24H2,(H,25,32)(H,33,34).

What are the key properties of 3-amino-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?

3-amino-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 461.44 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-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 91096857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).