2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

C17H26N4O6 — CID 122211857

IUPAC2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCn2cccc(O)c2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H26N4O6/c22-14-2-1-3-21(17(14)27)11-10-18-4-6-19(12-15(23)24)8-9-20(7-5-18)13-16(25)26/h1-3,22H,4-13H2,(H,23,24)(H,25,26)
InChIKeyCYEFWKSKINGJGZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP-1.36
Rot. Bonds7

About 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 122211857) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID122211857
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Name2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCn2cccc(O)c2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H26N4O6/c22-14-2-1-3-21(17(14)27)11-10-18-4-6-19(12-15(23)24)8-9-20(7-5-18)13-16(25)26/h1-3,22H,4-13H2,(H,23,24)(H,25,26)
InChIKeyCYEFWKSKINGJGZ-UHFFFAOYSA-N
XLogP-1.36
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 122211857) is 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCn2cccc(O)c2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is CYEFWKSKINGJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6/c22-14-2-1-3-21(17(14)27)11-10-18-4-6-19(12-15(23)24)8-9-20(7-5-18)13-16(25)26/h1-3,22H,4-13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 382.42 g/mol, XLogP of -1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 122211857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).