2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

C16H21N3O — CID 91107101

IUPAC2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESO=C1CCCc2cccc3c2N1C(C1CNCCN1)C3
InChIInChI=1S/C16H21N3O/c20-15-6-2-4-11-3-1-5-12-9-14(19(15)16(11)12)13-10-17-7-8-18-13/h1,3,5,13-14,17-18H,2,4,6-10H2
InChIKeyIWAZXHMIEVOOPK-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.84
Rot. Bonds1

About 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (PubChem CID 91107101) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.

Molecular Properties

Compound Name2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
PubChem CID91107101
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESO=C1CCCc2cccc3c2N1C(C1CNCCN1)C3
InChIInChI=1S/C16H21N3O/c20-15-6-2-4-11-3-1-5-12-9-14(19(15)16(11)12)13-10-17-7-8-18-13/h1,3,5,13-14,17-18H,2,4,6-10H2
InChIKeyIWAZXHMIEVOOPK-UHFFFAOYSA-N
XLogP0.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The IUPAC name of 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (CID 91107101) is 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.
What is the SMILES notation for 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The canonical SMILES for 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is O=C1CCCc2cccc3c2N1C(C1CNCCN1)C3.
What is the InChIKey of 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The InChIKey is IWAZXHMIEVOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-15-6-2-4-11-3-1-5-12-9-14(19(15)16(11)12)13-10-17-7-8-18-13/h1,3,5,13-14,17-18H,2,4,6-10H2.
What are the key properties of 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one has a molecular weight of 271.36 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is sourced from PubChem (CID 91107101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).