2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

C58H61N13O16 — CID 157092967

About 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 157092967) has the molecular formula C58H61N13O16 and a molecular weight of 1196.20 g/mol. Its IUPAC name is 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 157092967
• Molecular Formula: C58H61N13O16
• Molecular Weight: 1196.20 g/mol
• Exact Mass: 1195.44
• IUPAC Name: 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
• SMILES: CC(=O)c1ncccc1C(=O)O.CC(=O)c1ncccc1CN.CC(=O)c1ncccc1CN=[N+]=[N-].CC(=O)c1ncccc1CO.CC(C)(C)OC(=O)NCc1cccnc1C(=O)O.NCc1cccnc1C(=O)O.O=C1OC(=O)c2ncccc21
• InChI: InChI=1S/C12H16N2O4.C8H8N4O.C8H10N2O.C8H7NO3.C8H9NO2.C7H8N2O2.C7H3NO3/c1-12(2,3)18-11(17)14-7-8-5-4-6-13-9(8)10(15)16;1-6(13)8-7(5-11-12-9)3-2-4-10-8;1-6(11)8-7(5-9)3-2-4-10-8;1-5(10)7-6(8(11)12)3-2-4-9-7;1-6(11)8-7(5-10)3-2-4-9-8;8-4-5-2-1-3-9-6(5)7(10)11;9-6-4-2-1-3-8-5(4)7(10)11-6/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16);2-4H,5H2,1H3;2-4H,5,9H2,1H3;2-4H,1H3,(H,11,12);2-4,10H,5H2,1H3;1-3H,4,8H2,(H,10,11);1-3H
• InChIKey: AEWNHRGBPBEVPG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 473.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.20
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (CID 157092967) is 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is CC(=O)c1ncccc1C(=O)O.CC(=O)c1ncccc1CN.CC(=O)c1ncccc1CN=[N+]=[N-].CC(=O)c1ncccc1CO.CC(C)(C)OC(=O)NCc1cccnc1C(=O)O.NCc1cccnc1C(=O)O.O=C1OC(=O)c2ncccc21.

What is the InChIKey of 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?

The InChIKey is AEWNHRGBPBEVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C8H8N4O.C8H10N2O.C8H7NO3.C8H9NO2.C7H8N2O2.C7H3NO3/c1-12(2,3)18-11(17)14-7-8-5-4-6-13-9(8)10(15)16;1-6(13)8-7(5-11-12-9)3-2-4-10-8;1-6(11)8-7(5-9)3-2-4-10-8;1-5(10)7-6(8(11)12)3-2-4-9-7;1-6(11)8-7(5-10)3-2-4-9-8;8-4-5-2-1-3-9-6(5)7(10)11;9-6-4-2-1-3-8-5(4)7(10)11-6/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16);2-4H,5H2,1H3;2-4H,5,9H2,1H3;2-4H,1H3,(H,11,12);2-4,10H,5H2,1H3;1-3H,4,8H2,(H,10,11);1-3H.

What are the key properties of 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?

2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 1196.20 g/mol, XLogP of 7.03, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157092967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).