2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid

C17H17ClN4O5 — CID 123413470

IUPAC2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
SMILESCc1cc2c(cc1Cl)nc1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(C)C)n12
InChIInChI=1S/C17H17ClN4O5/c1-7(2)21-17(27)13(16(26)19-6-12(23)24)14(25)15-20-10-5-9(18)8(3)4-11(10)22(15)21/h4-5,7,25H,6H2,1-3H3,(H,19,26)(H,23,24)
InChIKeyGLJDBSFKTFOABX-UHFFFAOYSA-N
MW392.80 g/mol
LogP1.71
Rot. Bonds4

About 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid

2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid (PubChem CID 123413470) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
PubChem CID123413470
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
SMILESCc1cc2c(cc1Cl)nc1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(C)C)n12
InChIInChI=1S/C17H17ClN4O5/c1-7(2)21-17(27)13(16(26)19-6-12(23)24)14(25)15-20-10-5-9(18)8(3)4-11(10)22(15)21/h4-5,7,25H,6H2,1-3H3,(H,19,26)(H,23,24)
InChIKeyGLJDBSFKTFOABX-UHFFFAOYSA-N
XLogP1.71
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid (CID 123413470) is 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid is Cc1cc2c(cc1Cl)nc1c(O)c(C(=O)NCC(=O)O)c(=O)n(C(C)C)n12.
What is the InChIKey of 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
The InChIKey is GLJDBSFKTFOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-7(2)21-17(27)13(16(26)19-6-12(23)24)14(25)15-20-10-5-9(18)8(3)4-11(10)22(15)21/h4-5,7,25H,6H2,1-3H3,(H,19,26)(H,23,24).
What are the key properties of 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid?
2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid has a molecular weight of 392.80 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-hydroxy-8-methyl-2-oxo-1-propan-2-ylpyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 123413470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).