3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

C19H22N4O — CID 86769476

IUPAC3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3C4CCC3c3ccccc34)C2=O)cn1
InChIInChI=1S/C19H22N4O/c1-21-12-13(11-20-21)22-10-4-7-18(19(22)24)23-16-8-9-17(23)15-6-3-2-5-14(15)16/h2-3,5-6,11-12,16-18H,4,7-10H2,1H3
InChIKeyAGXKQCXTDQGOJI-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.81
Rot. Bonds2

About 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 86769476) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID86769476
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3C4CCC3c3ccccc34)C2=O)cn1
InChIInChI=1S/C19H22N4O/c1-21-12-13(11-20-21)22-10-4-7-18(19(22)24)23-16-8-9-17(23)15-6-3-2-5-14(15)16/h2-3,5-6,11-12,16-18H,4,7-10H2,1H3
InChIKeyAGXKQCXTDQGOJI-UHFFFAOYSA-N
XLogP2.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 86769476) is 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CCCC(N3C4CCC3c3ccccc34)C2=O)cn1.
What is the InChIKey of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is AGXKQCXTDQGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-21-12-13(11-20-21)22-10-4-7-18(19(22)24)23-16-8-9-17(23)15-6-3-2-5-14(15)16/h2-3,5-6,11-12,16-18H,4,7-10H2,1H3.
What are the key properties of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 322.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 86769476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).