3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane

C16H27N5 — CID 164922125

IUPAC3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
SMILESCC.CN1CCN(C2CC3CC(C2)N3C#N)C(CC#N)C1
InChIInChI=1S/C14H21N5.C2H6/c1-17-4-5-18(11(9-17)2-3-15)12-6-13-8-14(7-12)19(13)10-16;1-2/h11-14H,2,4-9H2,1H3;1-2H3
InChIKeyZCHILDFTOOUAAH-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.63
Rot. Bonds2

About 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane

3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane (PubChem CID 164922125) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane.

Molecular Properties

Compound Name3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
PubChem CID164922125
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
SMILESCC.CN1CCN(C2CC3CC(C2)N3C#N)C(CC#N)C1
InChIInChI=1S/C14H21N5.C2H6/c1-17-4-5-18(11(9-17)2-3-15)12-6-13-8-14(7-12)19(13)10-16;1-2/h11-14H,2,4-9H2,1H3;1-2H3
InChIKeyZCHILDFTOOUAAH-UHFFFAOYSA-N
XLogP1.63
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane?
The IUPAC name of 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane (CID 164922125) is 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane.
What is the SMILES notation for 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane?
The canonical SMILES for 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane is CC.CN1CCN(C2CC3CC(C2)N3C#N)C(CC#N)C1.
What is the InChIKey of 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane?
The InChIKey is ZCHILDFTOOUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5.C2H6/c1-17-4-5-18(11(9-17)2-3-15)12-6-13-8-14(7-12)19(13)10-16;1-2/h11-14H,2,4-9H2,1H3;1-2H3.
What are the key properties of 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane?
3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane has a molecular weight of 289.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane is sourced from PubChem (CID 164922125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).