[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate

C18H24N4O4S — CID 123326415

IUPAC[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate
SMILESCN1CCc2c(c3ccc(N4CCCC(OS(C)(=O)=O)C4)nc3n2C)C1=O
InChIInChI=1S/C18H24N4O4S/c1-20-10-8-14-16(18(20)23)13-6-7-15(19-17(13)21(14)2)22-9-4-5-12(11-22)26-27(3,24)25/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyWBXVLANBGAEKLE-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.15
Rot. Bonds3

About [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate

[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate (PubChem CID 123326415) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate
PubChem CID123326415
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate
SMILESCN1CCc2c(c3ccc(N4CCCC(OS(C)(=O)=O)C4)nc3n2C)C1=O
InChIInChI=1S/C18H24N4O4S/c1-20-10-8-14-16(18(20)23)13-6-7-15(19-17(13)21(14)2)22-9-4-5-12(11-22)26-27(3,24)25/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyWBXVLANBGAEKLE-UHFFFAOYSA-N
XLogP1.15
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate with MolForge

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Related Compounds

[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfinate
CID 144891415
1-methylsulfonyl-6-(3-methylsulfonyloxypyrrolidin-1-yl)pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 87115796
[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate
CID 87780857
4-ethyl-11-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262613
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
CID 126655421
6-(3-methoxypiperidin-1-yl)-2-methylpyridin-3-amine
CID 102955729
methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 144891377
[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
CID 171614993
6-[(3S)-3-methoxypiperidin-1-yl]pyridin-3-amine
CID 129395792
4-chloro-6-[(3R)-3-methoxypiperidin-1-yl]-1-methylpyrazolo[5,4-b]pyridine
CID 166284211
3-chloro-2-(chloromethyl)-6-(3-methoxypiperidin-1-yl)pyridine
CID 102965992

Frequently Asked Questions

What is the IUPAC name of [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate?
The IUPAC name of [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate (CID 123326415) is [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate is CN1CCc2c(c3ccc(N4CCCC(OS(C)(=O)=O)C4)nc3n2C)C1=O.
What is the InChIKey of [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate?
The InChIKey is WBXVLANBGAEKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-20-10-8-14-16(18(20)23)13-6-7-15(19-17(13)21(14)2)22-9-4-5-12(11-22)26-27(3,24)25/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate?
[1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate has a molecular weight of 392.48 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,8-dimethyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 123326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).