1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid

C21H33NO5S — CID 158336780

IUPAC1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid
SMILESCCC(=O)CCC1(C)C2Cc3ccc(O)cc3C1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C20H29NO2.CH4O3S/c1-5-15(22)8-9-20(3)18-12-14-6-7-16(23)13-17(14)19(20,2)10-11-21(18)4;1-5(2,3)4/h6-7,13,18,23H,5,8-12H2,1-4H3;1H3,(H,2,3,4)
InChIKeyGQRHHXKQPIEQGM-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid

1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid (PubChem CID 158336780) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid
PubChem CID158336780
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Name1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid
SMILESCCC(=O)CCC1(C)C2Cc3ccc(O)cc3C1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C20H29NO2.CH4O3S/c1-5-15(22)8-9-20(3)18-12-14-6-7-16(23)13-17(14)19(20,2)10-11-21(18)4;1-5(2,3)4/h6-7,13,18,23H,5,8-12H2,1-4H3;1H3,(H,2,3,4)
InChIKeyGQRHHXKQPIEQGM-UHFFFAOYSA-N
XLogP3.18
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid?
The IUPAC name of 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid (CID 158336780) is 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid.
What is the SMILES notation for 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid?
The canonical SMILES for 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid is CCC(=O)CCC1(C)C2Cc3ccc(O)cc3C1(C)CCN2C.CS(=O)(=O)O.
What is the InChIKey of 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid?
The InChIKey is GQRHHXKQPIEQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2.CH4O3S/c1-5-15(22)8-9-20(3)18-12-14-6-7-16(23)13-17(14)19(20,2)10-11-21(18)4;1-5(2,3)4/h6-7,13,18,23H,5,8-12H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid?
1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid has a molecular weight of 411.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)pentan-3-one;methanesulfonic acid is sourced from PubChem (CID 158336780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).