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

C17H25NO — CID 58123845

IUPAC(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1cc2c(cc1C)[C@]1(C)CCN[C@H](C2)C1(C)C
InChIInChI=1S/C17H25NO/c1-11-8-13-12(9-14(11)19-5)10-15-16(2,3)17(13,4)6-7-18-15/h8-9,15,18H,6-7,10H2,1-5H3/t15-,17+/m1/s1
InChIKeyKFRXTMPXHUOPLQ-WBVHZDCISA-N
MW259.39 g/mol
LogP3.21
Rot. Bonds1

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

(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 58123845) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID58123845
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1cc2c(cc1C)[C@]1(C)CCN[C@H](C2)C1(C)C
InChIInChI=1S/C17H25NO/c1-11-8-13-12(9-14(11)19-5)10-15-16(2,3)17(13,4)6-7-18-15/h8-9,15,18H,6-7,10H2,1-5H3/t15-,17+/m1/s1
InChIKeyKFRXTMPXHUOPLQ-WBVHZDCISA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 58123845) is (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is COc1cc2c(cc1C)[C@]1(C)CCN[C@H](C2)C1(C)C.
What is the InChIKey of (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is KFRXTMPXHUOPLQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25NO/c1-11-8-13-12(9-14(11)19-5)10-15-16(2,3)17(13,4)6-7-18-15/h8-9,15,18H,6-7,10H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 259.39 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 58123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).