methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate

C21H18N4O4 — CID 2496100

IUPACmethyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)c2cccnc2)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C21H18N4O4/c1-29-21(28)15-8-6-14(7-9-15)18(24-19(26)16-4-2-10-22-12-16)25-20(27)17-5-3-11-23-13-17/h2-13,18H,1H3,(H,24,26)(H,25,27)
InChIKeyYKSSURVDJPQTKS-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.12
Rot. Bonds6

About methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate

methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate (PubChem CID 2496100) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
PubChem CID2496100
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)c2cccnc2)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C21H18N4O4/c1-29-21(28)15-8-6-14(7-9-15)18(24-19(26)16-4-2-10-22-12-16)25-20(27)17-5-3-11-23-13-17/h2-13,18H,1H3,(H,24,26)(H,25,27)
InChIKeyYKSSURVDJPQTKS-UHFFFAOYSA-N
XLogP2.12
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
CID 743331
Ethyl 4-(3-(pyridin-3-ylmethyl)ureido)benzoate
CID 6470978
Methyl 2-({[(3-pyridinylmethyl)amino]carbonyl}amino)benzoate
CID 970862
Propyl 3-(3-pyridylcarbonylamino)benzoate
CID 1563227
2-[(3-Pyridinylcarbonyl)amino]ethyl 2,4,5-trimethylbenzoate
CID 2135046
Methyl 2,4-dioxo-3-{6-oxo-6-[(pyridin-2-ylmethyl)amino]hexyl}-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3243178
Methyl 2-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 6469219
Bis[2-(pyridine-3-carbonylamino)ethyl] benzene-1,2-dicarboxylate;hydrochloride
CID 9552005
Methyl 2-[4-[[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411051
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411054
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(3-methylbutyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate (CID 2496100) is methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate is COC(=O)c1ccc(C(NC(=O)c2cccnc2)NC(=O)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate?
The InChIKey is YKSSURVDJPQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-29-21(28)15-8-6-14(7-9-15)18(24-19(26)16-4-2-10-22-12-16)25-20(27)17-5-3-11-23-13-17/h2-13,18H,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate?
methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate is sourced from PubChem (CID 2496100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).