(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C25H34N2O3S — CID 126665194

IUPAC(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCN(CCc1ccc(S(C)(=O)=O)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIInChI=1S/C25H34N2O3S/c1-5-27(14-12-18-6-10-21(11-7-18)31(4,29)30)24-23-16-19-8-9-20(28)17-22(19)25(24,2)13-15-26(23)3/h6-11,17,23-24,28H,5,12-16H2,1-4H3/t23-,24+,25+/m1/s1
InChIKeyTYOMBMVEVZYFFN-DSITVLBTSA-N
MW442.63 g/mol
LogP3.25
Rot. Bonds6

About (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 126665194) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID126665194
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCN(CCc1ccc(S(C)(=O)=O)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIInChI=1S/C25H34N2O3S/c1-5-27(14-12-18-6-10-21(11-7-18)31(4,29)30)24-23-16-19-8-9-20(28)17-22(19)25(24,2)13-15-26(23)3/h6-11,17,23-24,28H,5,12-16H2,1-4H3/t23-,24+,25+/m1/s1
InChIKeyTYOMBMVEVZYFFN-DSITVLBTSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 126665194) is (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CCN(CCc1ccc(S(C)(=O)=O)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.
What is the InChIKey of (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is TYOMBMVEVZYFFN-DSITVLBTSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-27(14-12-18-6-10-21(11-7-18)31(4,29)30)24-23-16-19-8-9-20(28)17-22(19)25(24,2)13-15-26(23)3/h6-11,17,23-24,28H,5,12-16H2,1-4H3/t23-,24+,25+/m1/s1.
What are the key properties of (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 442.63 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 126665194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).