pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C16H18N4O — CID 2165737

IUPACpyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2
InChIKeyPUSOUFAESSIWBV-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.43
Rot. Bonds3

About pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 2165737) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID2165737
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Namepyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2
InChIKeyPUSOUFAESSIWBV-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 2165737) is pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccnc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PUSOUFAESSIWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2.
What are the key properties of pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 282.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2165737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).