5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid

C20H16N4O3 — CID 129116950

IUPAC5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3cccnn3)ccc2C12CC2
InChIInChI=1S/C20H16N4O3/c1-23-18(25)17-10-13(19(26)27)11-24(17)16-9-12(15-3-2-8-21-22-15)4-5-14(16)20(23)6-7-20/h2-5,8-11H,6-7H2,1H3,(H,26,27)
InChIKeyHIIXEECUZYOJOH-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.71
Rot. Bonds2

About 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid

5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (PubChem CID 129116950) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.

Molecular Properties

Compound Name5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
PubChem CID129116950
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3cccnn3)ccc2C12CC2
InChIInChI=1S/C20H16N4O3/c1-23-18(25)17-10-13(19(26)27)11-24(17)16-9-12(15-3-2-8-21-22-15)4-5-14(16)20(23)6-7-20/h2-5,8-11H,6-7H2,1H3,(H,26,27)
InChIKeyHIIXEECUZYOJOH-UHFFFAOYSA-N
XLogP2.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The IUPAC name of 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (CID 129116950) is 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.
What is the SMILES notation for 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The canonical SMILES for 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is CN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3cccnn3)ccc2C12CC2.
What is the InChIKey of 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The InChIKey is HIIXEECUZYOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-23-18(25)17-10-13(19(26)27)11-24(17)16-9-12(15-3-2-8-21-22-15)4-5-14(16)20(23)6-7-20/h2-5,8-11H,6-7H2,1H3,(H,26,27).
What are the key properties of 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-4'-oxo-9'-pyridazin-3-ylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is sourced from PubChem (CID 129116950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).