3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide

C16H22BrN3O4 — CID 54613675

IUPAC3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide
SMILESBr.O=c1c(O)cccn1CCCNCCCn1cccc(O)c1=O
InChIInChI=1S/C16H21N3O4.BrH/c20-13-5-1-9-18(15(13)22)11-3-7-17-8-4-12-19-10-2-6-14(21)16(19)23;/h1-2,5-6,9-10,17,20-21H,3-4,7-8,11-12H2;1H
InChIKeyWUGITPFIKGCGAX-UHFFFAOYSA-N
MW400.27 g/mol
LogP1.07
Rot. Bonds8

About 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide

3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide (PubChem CID 54613675) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide.

Molecular Properties

Compound Name3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide
PubChem CID54613675
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Name3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide
SMILESBr.O=c1c(O)cccn1CCCNCCCn1cccc(O)c1=O
InChIInChI=1S/C16H21N3O4.BrH/c20-13-5-1-9-18(15(13)22)11-3-7-17-8-4-12-19-10-2-6-14(21)16(19)23;/h1-2,5-6,9-10,17,20-21H,3-4,7-8,11-12H2;1H
InChIKeyWUGITPFIKGCGAX-UHFFFAOYSA-N
XLogP1.07
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide?
The IUPAC name of 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide (CID 54613675) is 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide.
What is the SMILES notation for 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide?
The canonical SMILES for 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide is Br.O=c1c(O)cccn1CCCNCCCn1cccc(O)c1=O.
What is the InChIKey of 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide?
The InChIKey is WUGITPFIKGCGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.BrH/c20-13-5-1-9-18(15(13)22)11-3-7-17-8-4-12-19-10-2-6-14(21)16(19)23;/h1-2,5-6,9-10,17,20-21H,3-4,7-8,11-12H2;1H.
What are the key properties of 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide?
3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide has a molecular weight of 400.27 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-[3-(3-hydroxy-2-oxo-1-pyridinyl)propylamino]propyl]pyridin-2-one;hydrobromide is sourced from PubChem (CID 54613675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).