methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate

C21H17N3O5 — CID 139585987

IUPACmethyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(O)c1NC(=O)c1ccccc1NC(=O)c1cccnc1
InChIInChI=1S/C21H17N3O5/c1-29-21(28)15-8-4-10-17(25)18(15)24-20(27)14-7-2-3-9-16(14)23-19(26)13-6-5-11-22-12-13/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyHGILROHNRVPEBC-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate

methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate (PubChem CID 139585987) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
PubChem CID139585987
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Namemethyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(O)c1NC(=O)c1ccccc1NC(=O)c1cccnc1
InChIInChI=1S/C21H17N3O5/c1-29-21(28)15-8-4-10-17(25)18(15)24-20(27)14-7-2-3-9-16(14)23-19(26)13-6-5-11-22-12-13/h2-12,25H,1H3,(H,23,26)(H,24,27)
InChIKeyHGILROHNRVPEBC-UHFFFAOYSA-N
XLogP3.08
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate (CID 139585987) is methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate is COC(=O)c1cccc(O)c1NC(=O)c1ccccc1NC(=O)c1cccnc1.
What is the InChIKey of methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate?
The InChIKey is HGILROHNRVPEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-29-21(28)15-8-4-10-17(25)18(15)24-20(27)14-7-2-3-9-16(14)23-19(26)13-6-5-11-22-12-13/h2-12,25H,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate?
methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate has a molecular weight of 391.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 139585987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).