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

C16H23NO — CID 3048844

IUPAC(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@H]2C
InChIInChI=1S/C16H23NO/c1-4-16-7-8-17(3)15(11(16)2)9-12-5-6-13(18)10-14(12)16/h5-6,10-11,15,18H,4,7-9H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyQGWPXULEDXWEKR-XFBWCDHKSA-N
MW245.37 g/mol
LogP2.94
Rot. Bonds1

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

(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 3048844) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID3048844
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@H]2C
InChIInChI=1S/C16H23NO/c1-4-16-7-8-17(3)15(11(16)2)9-12-5-6-13(18)10-14(12)16/h5-6,10-11,15,18H,4,7-9H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyQGWPXULEDXWEKR-XFBWCDHKSA-N
XLogP2.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (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) is (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@H]2C.
What is the InChIKey of (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is QGWPXULEDXWEKR-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-16-7-8-17(3)15(11(16)2)9-12-5-6-13(18)10-14(12)16/h5-6,10-11,15,18H,4,7-9H2,1-3H3/t11-,15+,16-/m1/s1.
What are the key properties of (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 245.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 3048844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).