3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one

C16H22N4O4+2 — CID 134940361

IUPAC3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C[NH+]2CC[NH+](Cc3cc[nH]c(=O)c3O)CC2)c1O
InChIInChI=1S/C16H20N4O4/c21-13-11(1-3-17-15(13)23)9-19-5-7-20(8-6-19)10-12-2-4-18-16(24)14(12)22/h1-4,21-22H,5-10H2,(H,17,23)(H,18,24)/p+2
InChIKeyUICGWWKIEPBYCA-UHFFFAOYSA-P
MW334.38 g/mol
LogP-3.04
Rot. Bonds4

About 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one

3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 134940361) has the molecular formula C16H22N4O4+2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one
PubChem CID134940361
Molecular FormulaC16H22N4O4+2
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C[NH+]2CC[NH+](Cc3cc[nH]c(=O)c3O)CC2)c1O
InChIInChI=1S/C16H20N4O4/c21-13-11(1-3-17-15(13)23)9-19-5-7-20(8-6-19)10-12-2-4-18-16(24)14(12)22/h1-4,21-22H,5-10H2,(H,17,23)(H,18,24)/p+2
InChIKeyUICGWWKIEPBYCA-UHFFFAOYSA-P
XLogP-3.04
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one (CID 134940361) is 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one is O=c1[nH]ccc(C[NH+]2CC[NH+](Cc3cc[nH]c(=O)c3O)CC2)c1O.
What is the InChIKey of 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is UICGWWKIEPBYCA-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H20N4O4/c21-13-11(1-3-17-15(13)23)9-19-5-7-20(8-6-19)10-12-2-4-18-16(24)14(12)22/h1-4,21-22H,5-10H2,(H,17,23)(H,18,24)/p+2.
What are the key properties of 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one?
3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 334.38 g/mol, XLogP of -3.04, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-[(3-hydroxy-2-oxo-1H-pyridin-4-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 134940361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).