2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid

C22H22N4O5 — CID 136504134

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c1O
InChIInChI=1S/C22H22N4O5/c1-12-4-5-13(2)26(12)19-8-15(6-7-17(19)22(30)31)21(29)25-24-10-18-16(11-27)9-23-14(3)20(18)28/h4-10,27-28H,11H2,1-3H3,(H,25,29)(H,30,31)/b24-10+
InChIKeyRSNSUBCZPXJYTD-YSURURNPSA-N
MW422.44 g/mol
LogP2.46
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid (PubChem CID 136504134) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid
PubChem CID136504134
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c1O
InChIInChI=1S/C22H22N4O5/c1-12-4-5-13(2)26(12)19-8-15(6-7-17(19)22(30)31)21(29)25-24-10-18-16(11-27)9-23-14(3)20(18)28/h4-10,27-28H,11H2,1-3H3,(H,25,29)(H,30,31)/b24-10+
InChIKeyRSNSUBCZPXJYTD-YSURURNPSA-N
XLogP2.46
TPSA137.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid (CID 136504134) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid is Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c1O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid?
The InChIKey is RSNSUBCZPXJYTD-YSURURNPSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-12-4-5-13(2)26(12)19-8-15(6-7-17(19)22(30)31)21(29)25-24-10-18-16(11-27)9-23-14(3)20(18)28/h4-10,27-28H,11H2,1-3H3,(H,25,29)(H,30,31)/b24-10+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 136504134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).