2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

C21H26N2OS — CID 19747288

IUPAC2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESCSc1ccc2c(c1)CCc1cccnc1C2(O)C1CCN(C)CC1
InChIInChI=1S/C21H26N2OS/c1-23-12-9-17(10-13-23)21(24)19-8-7-18(25-2)14-16(19)6-5-15-4-3-11-22-20(15)21/h3-4,7-8,11,14,17,24H,5-6,9-10,12-13H2,1-2H3
InChIKeyIEHNKRKGULKWOF-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.48
Rot. Bonds2

About 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (PubChem CID 19747288) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
PubChem CID19747288
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESCSc1ccc2c(c1)CCc1cccnc1C2(O)C1CCN(C)CC1
InChIInChI=1S/C21H26N2OS/c1-23-12-9-17(10-13-23)21(24)19-8-7-18(25-2)14-16(19)6-5-15-4-3-11-22-20(15)21/h3-4,7-8,11,14,17,24H,5-6,9-10,12-13H2,1-2H3
InChIKeyIEHNKRKGULKWOF-UHFFFAOYSA-N
XLogP3.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (CID 19747288) is 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is CSc1ccc2c(c1)CCc1cccnc1C2(O)C1CCN(C)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The InChIKey is IEHNKRKGULKWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-23-12-9-17(10-13-23)21(24)19-8-7-18(25-2)14-16(19)6-5-15-4-3-11-22-20(15)21/h3-4,7-8,11,14,17,24H,5-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol has a molecular weight of 354.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-13-methylsulfanyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is sourced from PubChem (CID 19747288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).