[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide

C16H17N5O2 — CID 159211681

IUPAC[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide
SMILESN#Cc1cccc(N2CCN(c3ccc([NH+]=O)cc3)CC2)n1.[OH-]
InChIInChI=1S/C16H15N5O.H2O/c17-12-14-2-1-3-16(18-14)21-10-8-20(9-11-21)15-6-4-13(19-22)5-7-15;/h1-7H,8-11H2;1H2
InChIKeyLBSMGFMCBIHGAT-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.58
Rot. Bonds3

About [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide

[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide (PubChem CID 159211681) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide
PubChem CID159211681
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide
SMILESN#Cc1cccc(N2CCN(c3ccc([NH+]=O)cc3)CC2)n1.[OH-]
InChIInChI=1S/C16H15N5O.H2O/c17-12-14-2-1-3-16(18-14)21-10-8-20(9-11-21)15-6-4-13(19-22)5-7-15;/h1-7H,8-11H2;1H2
InChIKeyLBSMGFMCBIHGAT-UHFFFAOYSA-N
XLogP0.58
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The IUPAC name of [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide (CID 159211681) is [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide.
What is the SMILES notation for [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The canonical SMILES for [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide is N#Cc1cccc(N2CCN(c3ccc([NH+]=O)cc3)CC2)n1.[OH-].
What is the InChIKey of [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide?
The InChIKey is LBSMGFMCBIHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O.H2O/c17-12-14-2-1-3-16(18-14)21-10-8-20(9-11-21)15-6-4-13(19-22)5-7-15;/h1-7H,8-11H2;1H2.
What are the key properties of [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide?
[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide has a molecular weight of 311.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide is sourced from PubChem (CID 159211681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).