6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid

C21H18N4O6 — CID 101366404

IUPAC6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C21H18N4O6/c26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyLYOIELPWZQQIFZ-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.17
Rot. Bonds9

About 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid

6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 101366404) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID101366404
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C21H18N4O6/c26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyLYOIELPWZQQIFZ-UHFFFAOYSA-N
XLogP2.17
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid (CID 101366404) is 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1.
What is the InChIKey of 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is LYOIELPWZQQIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid?
6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 101366404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).