6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid

C28H28N6O4 — CID 67373625

IUPAC6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCN(Cc2ccccn2)Cc2cccc(C(=O)O)n2)Cc2ccccn2)n1
InChIInChI=1S/C28H28N6O4/c35-27(36)25-11-5-9-23(31-25)19-33(17-21-7-1-3-13-29-21)15-16-34(18-22-8-2-4-14-30-22)20-24-10-6-12-26(32-24)28(37)38/h1-14H,15-20H2,(H,35,36)(H,37,38)
InChIKeyQHFCZFQXJQOOTG-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.37
Rot. Bonds13

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 67373625) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID67373625
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCN(Cc2ccccn2)Cc2cccc(C(=O)O)n2)Cc2ccccn2)n1
InChIInChI=1S/C28H28N6O4/c35-27(36)25-11-5-9-23(31-25)19-33(17-21-7-1-3-13-29-21)15-16-34(18-22-8-2-4-14-30-22)20-24-10-6-12-26(32-24)28(37)38/h1-14H,15-20H2,(H,35,36)(H,37,38)
InChIKeyQHFCZFQXJQOOTG-UHFFFAOYSA-N
XLogP3.37
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid (CID 67373625) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(CCN(Cc2ccccn2)Cc2cccc(C(=O)O)n2)Cc2ccccn2)n1.
What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is QHFCZFQXJQOOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c35-27(36)25-11-5-9-23(31-25)19-33(17-21-7-1-3-13-29-21)15-16-34(18-22-8-2-4-14-30-22)20-24-10-6-12-26(32-24)28(37)38/h1-14H,15-20H2,(H,35,36)(H,37,38).
What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67373625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).