1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one

C27H36N6O6 — CID 102045197

IUPAC1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one
SMILESO=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
InChIInChI=1S/C27H36N6O6/c34-22-4-1-7-31(25(22)37)19-16-28-10-12-29(17-20-32-8-2-5-23(35)26(32)38)14-15-30(13-11-28)18-21-33-9-3-6-24(36)27(33)39/h1-9,34-36H,10-21H2
InChIKeyVGNDXZHAKIDBEK-UHFFFAOYSA-N
MW540.62 g/mol
LogP-0.39
Rot. Bonds9

About 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one

1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one (PubChem CID 102045197) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one.

Molecular Properties

Compound Name1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one
PubChem CID102045197
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one
SMILESO=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
InChIInChI=1S/C27H36N6O6/c34-22-4-1-7-31(25(22)37)19-16-28-10-12-29(17-20-32-8-2-5-23(35)26(32)38)14-15-30(13-11-28)18-21-33-9-3-6-24(36)27(33)39/h1-9,34-36H,10-21H2
InChIKeyVGNDXZHAKIDBEK-UHFFFAOYSA-N
XLogP-0.39
TPSA136.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one?
The IUPAC name of 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) is 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one.
What is the SMILES notation for 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one?
The canonical SMILES for 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one is O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1.
What is the InChIKey of 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one?
The InChIKey is VGNDXZHAKIDBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c34-22-4-1-7-31(25(22)37)19-16-28-10-12-29(17-20-32-8-2-5-23(35)26(32)38)14-15-30(13-11-28)18-21-33-9-3-6-24(36)27(33)39/h1-9,34-36H,10-21H2.
What are the key properties of 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one?
1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one has a molecular weight of 540.62 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,7-bis[2-(3-hydroxy-2-oxo-1-pyridinyl)ethyl]-1,4,7-triazonan-1-yl]ethyl]-3-hydroxypyridin-2-one is sourced from PubChem (CID 102045197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).