[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

C18H24N4O3S — CID 144891415

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] methanesulfinate
SMILESCN1CCc2c(c3ccc(N4CCCC(OS(C)=O)C4)nc3n2C)C1=O
InChIInChI=1S/C18H24N4O3S/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)25-26(3)24/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyFFBASHJJNMQGME-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.48
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] methanesulfinate

[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 (PubChem CID 144891415) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 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] methanesulfinate.

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] methanesulfinate
PubChem CID144891415
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
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] methanesulfinate
SMILESCN1CCc2c(c3ccc(N4CCCC(OS(C)=O)C4)nc3n2C)C1=O
InChIInChI=1S/C18H24N4O3S/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)25-26(3)24/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyFFBASHJJNMQGME-UHFFFAOYSA-N
XLogP1.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] methanesulfinate with MolForge

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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] methanesulfinate?
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] methanesulfinate (CID 144891415) 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] methanesulfinate.
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] methanesulfinate?
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] methanesulfinate is CN1CCc2c(c3ccc(N4CCCC(OS(C)=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] methanesulfinate?
The InChIKey is FFBASHJJNMQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/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)25-26(3)24/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] methanesulfinate?
[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 has a molecular weight of 376.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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] methanesulfinate is sourced from PubChem (CID 144891415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).