(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C17H25NO — CID 71167641

IUPAC(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCC[C@@]12CCN(C)[C@H](Cc3ccc(OC)cc31)[C@@H]2C
InChIInChI=1S/C17H25NO/c1-5-17-8-9-18(3)16(12(17)2)10-13-6-7-14(19-4)11-15(13)17/h6-7,11-12,16H,5,8-10H2,1-4H3/t12-,16+,17-/m0/s1
InChIKeyYZNRMCHLNZJNNZ-VUCTXSBTSA-N
MW259.39 g/mol
LogP3.24
Rot. Bonds2

About (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 71167641) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID71167641
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCC[C@@]12CCN(C)[C@H](Cc3ccc(OC)cc31)[C@@H]2C
InChIInChI=1S/C17H25NO/c1-5-17-8-9-18(3)16(12(17)2)10-13-6-7-14(19-4)11-15(13)17/h6-7,11-12,16H,5,8-10H2,1-4H3/t12-,16+,17-/m0/s1
InChIKeyYZNRMCHLNZJNNZ-VUCTXSBTSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118972899
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 122231230
[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
CID 90679092
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90050524
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 71167641) is (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CC[C@@]12CCN(C)[C@H](Cc3ccc(OC)cc31)[C@@H]2C.
What is the InChIKey of (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is YZNRMCHLNZJNNZ-VUCTXSBTSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-17-8-9-18(3)16(12(17)2)10-13-6-7-14(19-4)11-15(13)17/h6-7,11-12,16H,5,8-10H2,1-4H3/t12-,16+,17-/m0/s1.
What are the key properties of (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 259.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 71167641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).