5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione

C14H17N4O4+ — CID 18408741

IUPAC5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2cccnc2)([N+]2(O)CCCCC2)C(=O)N1
InChIInChI=1S/C14H16N4O4/c19-11-14(10-5-4-6-15-9-10,12(20)17-13(21)16-11)18(22)7-2-1-3-8-18/h4-6,9,22H,1-3,7-8H2,(H-,16,17,19,20,21)/p+1
InChIKeyZSPNMJLJDQVPOX-UHFFFAOYSA-O
MW305.31 g/mol
LogP0.03
Rot. Bonds2

About 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione

5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 18408741) has the molecular formula C14H17N4O4+ and a molecular weight of 305.31 g/mol. Its IUPAC name is 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID18408741
Molecular FormulaC14H17N4O4+
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2cccnc2)([N+]2(O)CCCCC2)C(=O)N1
InChIInChI=1S/C14H16N4O4/c19-11-14(10-5-4-6-15-9-10,12(20)17-13(21)16-11)18(22)7-2-1-3-8-18/h4-6,9,22H,1-3,7-8H2,(H-,16,17,19,20,21)/p+1
InChIKeyZSPNMJLJDQVPOX-UHFFFAOYSA-O
XLogP0.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 18408741) is 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2cccnc2)([N+]2(O)CCCCC2)C(=O)N1.
What is the InChIKey of 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZSPNMJLJDQVPOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O4/c19-11-14(10-5-4-6-15-9-10,12(20)17-13(21)16-11)18(22)7-2-1-3-8-18/h4-6,9,22H,1-3,7-8H2,(H-,16,17,19,20,21)/p+1.
What are the key properties of 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 305.31 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypiperidin-1-ium-1-yl)-5-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 18408741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).