3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C17H22N2O3S — CID 16803351

IUPAC3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)cc1c32
InChIInChI=1S/C17H22N2O3S/c1-12-15-11-14(23(21,22)18-7-3-2-4-8-18)10-13-6-5-9-19(16(13)15)17(12)20/h10-12H,2-9H2,1H3
InChIKeyZVXZHQCFSPCKBT-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.26
Rot. Bonds2

About 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 16803351) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID16803351
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)cc1c32
InChIInChI=1S/C17H22N2O3S/c1-12-15-11-14(23(21,22)18-7-3-2-4-8-18)10-13-6-5-9-19(16(13)15)17(12)20/h10-12H,2-9H2,1H3
InChIKeyZVXZHQCFSPCKBT-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 16803351) is 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)cc1c32.
What is the InChIKey of 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is ZVXZHQCFSPCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12-15-11-14(23(21,22)18-7-3-2-4-8-18)10-13-6-5-9-19(16(13)15)17(12)20/h10-12H,2-9H2,1H3.
What are the key properties of 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-piperidin-1-ylsulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 16803351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).