5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid

C17H20N4O4 — CID 162752173

IUPAC5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
SMILESCNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O
InChIInChI=1S/C17H20N4O4/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySFMHASRZDOBVTR-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.13
Rot. Bonds8

About 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid

5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid (PubChem CID 162752173) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
PubChem CID162752173
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
SMILESCNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O
InChIInChI=1S/C17H20N4O4/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySFMHASRZDOBVTR-UHFFFAOYSA-N
XLogP2.13
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid (CID 162752173) is 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid is CNc1cc(CCCc2cnc(C(=O)O)c(NC)c2)cnc1C(=O)O.
What is the InChIKey of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid?
The InChIKey is SFMHASRZDOBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-18-12-6-10(8-20-14(12)16(22)23)4-3-5-11-7-13(19-2)15(17(24)25)21-9-11/h6-9,18-19H,3-5H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid?
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 162752173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).