4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid

C16H16N4O5 — CID 59585264

IUPAC4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C16H16N4O5/c21-14(12-3-5-18-13(8-12)15(22)23)19-6-7-20-16(24)25-10-11-2-1-4-17-9-11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyOJEVYWRKAMZGAJ-UHFFFAOYSA-N
MW344.33 g/mol
LogP0.83
Rot. Bonds7

About 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid

4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 59585264) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID59585264
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C16H16N4O5/c21-14(12-3-5-18-13(8-12)15(22)23)19-6-7-20-16(24)25-10-11-2-1-4-17-9-11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyOJEVYWRKAMZGAJ-UHFFFAOYSA-N
XLogP0.83
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid (CID 59585264) is 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1.
What is the InChIKey of 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is OJEVYWRKAMZGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-14(12-3-5-18-13(8-12)15(22)23)19-6-7-20-16(24)25-10-11-2-1-4-17-9-11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid?
4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).