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

C18H28N4O6 — CID 122211858

IUPAC2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCn2cccc(O)c2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H28N4O6/c23-15-3-1-5-22(18(15)28)6-2-4-19-7-9-20(13-16(24)25)11-12-21(10-8-19)14-17(26)27/h1,3,5,23H,2,4,6-14H2,(H,24,25)(H,26,27)
InChIKeyXXFKXTBLCJZBDU-UHFFFAOYSA-N
MW396.44 g/mol
LogP-0.97
Rot. Bonds8

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

2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 122211858) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID122211858
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCn2cccc(O)c2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H28N4O6/c23-15-3-1-5-22(18(15)28)6-2-4-19-7-9-20(13-16(24)25)11-12-21(10-8-19)14-17(26)27/h1,3,5,23H,2,4,6-14H2,(H,24,25)(H,26,27)
InChIKeyXXFKXTBLCJZBDU-UHFFFAOYSA-N
XLogP-0.97
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(Carboxymethyl)-7-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 122211857
2-[3-[Carboxymethyl-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]propyl-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]acetic acid
CID 101778232
3-Hydroxy-1-[3-[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]amino]propyl]pyridin-2-one
CID 54613678
1-[2-[4,7-Bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one
CID 102045197
2-(3-hydroxy-2-oxo-1-pyridinyl)-N-[2-[2-[[2-(3-hydroxy-2-oxo-1-pyridinyl)acetyl]-methylamino]ethyl-methylamino]ethyl]-N-methylacetamide
CID 102350449

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid (CID 122211858) is 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCCn2cccc(O)c2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is XXFKXTBLCJZBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6/c23-15-3-1-5-22(18(15)28)6-2-4-19-7-9-20(13-16(24)25)11-12-21(10-8-19)14-17(26)27/h1,3,5,23H,2,4,6-14H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 396.44 g/mol, XLogP of -0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[3-(3-hydroxy-2-oxo-1-pyridinyl)propyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 122211858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).