5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid

C13H18N4O3 — CID 81095292

IUPAC5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCNCC2)cn1
InChIInChI=1S/C13H18N4O3/c18-12(19)11-3-2-10(8-15-11)9-16-13(20)17-6-1-4-14-5-7-17/h2-3,8,14H,1,4-7,9H2,(H,16,20)(H,18,19)
InChIKeyLKTKQIDXCXUKRH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.28
Rot. Bonds3

About 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid

5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 81095292) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid
PubChem CID81095292
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCNCC2)cn1
InChIInChI=1S/C13H18N4O3/c18-12(19)11-3-2-10(8-15-11)9-16-13(20)17-6-1-4-14-5-7-17/h2-3,8,14H,1,4-7,9H2,(H,16,20)(H,18,19)
InChIKeyLKTKQIDXCXUKRH-UHFFFAOYSA-N
XLogP0.28
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
5-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 102962931
5-[[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 106315685
5-[[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095740
2-(1,4-diazepan-1-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-2-oxoacetamide
CID 62993514
5-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81096017
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 83017675
N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxamide
CID 166237784
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
5-[[(5-methylpyrazine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81100153
5-[(cyclopent-3-ene-1-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099202

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid (CID 81095292) is 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)N2CCCNCC2)cn1.
What is the InChIKey of 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is LKTKQIDXCXUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-12(19)11-3-2-10(8-15-11)9-16-13(20)17-6-1-4-14-5-7-17/h2-3,8,14H,1,4-7,9H2,(H,16,20)(H,18,19).
What are the key properties of 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid?
5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-diazepane-1-carbonylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81095292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).