6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C20H25N5O4 — CID 129269229

IUPAC6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)O)n3)CC2)n1
InChIInChI=1S/C20H25N5O4/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29/h1-6,21H,7-14H2,(H,26,27)(H,28,29)
InChIKeyNMTWYYQZZSBSIP-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.78
Rot. Bonds6

About 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 129269229) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID129269229
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)O)n3)CC2)n1
InChIInChI=1S/C20H25N5O4/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29/h1-6,21H,7-14H2,(H,26,27)(H,28,29)
InChIKeyNMTWYYQZZSBSIP-UHFFFAOYSA-N
XLogP0.78
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 129269229) is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCNCCN(Cc3cccc(C(=O)O)n3)CC2)n1.
What is the InChIKey of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is NMTWYYQZZSBSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29/h1-6,21H,7-14H2,(H,26,27)(H,28,29).
What are the key properties of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129269229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).