2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

C17H16N4O5 — CID 54738404

IUPAC2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(CC2CC2)c1=O
InChIInChI=1S/C17H16N4O5/c22-12(23)7-18-16(25)13-14(24)15-19-10-3-1-2-4-11(10)21(15)20(17(13)26)8-9-5-6-9/h1-4,9,24H,5-8H2,(H,18,25)(H,22,23)
InChIKeyJFRHRTIJLHCEEO-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.58
Rot. Bonds5

About 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid

2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 54738404) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID54738404
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(CC2CC2)c1=O
InChIInChI=1S/C17H16N4O5/c22-12(23)7-18-16(25)13-14(24)15-19-10-3-1-2-4-11(10)21(15)20(17(13)26)8-9-5-6-9/h1-4,9,24H,5-8H2,(H,18,25)(H,22,23)
InChIKeyJFRHRTIJLHCEEO-UHFFFAOYSA-N
XLogP0.58
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(1-benzyl-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
CID 54738396
2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
CID 87262978
2-[[1-(2-cyclopropylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685224
2-[(5-benzyl-8-hydroxy-6-oxoimidazo[1,2-b]pyridazine-7-carbonyl)amino]acetic acid
CID 67086352
2-[[1-(2-cyclohexylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685207
2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
CID 123413470
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 67086273
2-[[1-[(2,6-difluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 54751148
2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 54751146
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 54738404) is 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(CC2CC2)c1=O.
What is the InChIKey of 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is JFRHRTIJLHCEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c22-12(23)7-18-16(25)13-14(24)15-19-10-3-1-2-4-11(10)21(15)20(17(13)26)8-9-5-6-9/h1-4,9,24H,5-8H2,(H,18,25)(H,22,23).
What are the key properties of 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 356.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54738404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).