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

C21H19N7O5 — CID 70321624

IUPAC5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3cc(C(=O)O)n4ncnc4n3)cc2C1
InChIInChI=1S/C21H19N7O5/c22-15-16(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/h1-2,5-6,9,15-16H,3-4,7-8,22H2,(H,23,31)(H,32,33)
InChIKeyKFTWLFQFBCIBSF-UHFFFAOYSA-N
MW449.43 g/mol
LogP-1.04
Rot. Bonds5

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

5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70321624) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70321624
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3cc(C(=O)O)n4ncnc4n3)cc2C1
InChIInChI=1S/C21H19N7O5/c22-15-16(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/h1-2,5-6,9,15-16H,3-4,7-8,22H2,(H,23,31)(H,32,33)
InChIKeyKFTWLFQFBCIBSF-UHFFFAOYSA-N
XLogP-1.04
TPSA172.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70321624) is 5-[[2-(2-amino-3,4-dioxocyclobutyl)-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 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is NC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3cc(C(=O)O)n4ncnc4n3)cc2C1.
What is the InChIKey of 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is KFTWLFQFBCIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c22-15-16(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/h1-2,5-6,9,15-16H,3-4,7-8,22H2,(H,23,31)(H,32,33).
What are the key properties of 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 449.43 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70321624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).