(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

C15H21NO — CID 67456029

IUPAC(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESCC12CCN[C@@H](Cc3c(O)cccc31)C2(C)C
InChIInChI=1S/C15H21NO/c1-14(2)13-9-10-11(5-4-6-12(10)17)15(14,3)7-8-16-13/h4-6,13,16-17H,7-9H2,1-3H3/t13-,15?/m0/s1
InChIKeyUEMMLTPBNKTSGU-CFMCSPIPSA-N
MW231.34 g/mol
LogP2.59
Rot. Bonds

About (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (PubChem CID 67456029) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
PubChem CID67456029
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESCC12CCN[C@@H](Cc3c(O)cccc31)C2(C)C
InChIInChI=1S/C15H21NO/c1-14(2)13-9-10-11(5-4-6-12(10)17)15(14,3)7-8-16-13/h4-6,13,16-17H,7-9H2,1-3H3/t13-,15?/m0/s1
InChIKeyUEMMLTPBNKTSGU-CFMCSPIPSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The IUPAC name of (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (CID 67456029) is (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.
What is the SMILES notation for (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The canonical SMILES for (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is CC12CCN[C@@H](Cc3c(O)cccc31)C2(C)C.
What is the InChIKey of (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The InChIKey is UEMMLTPBNKTSGU-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H21NO/c1-14(2)13-9-10-11(5-4-6-12(10)17)15(14,3)7-8-16-13/h4-6,13,16-17H,7-9H2,1-3H3/t13-,15?/m0/s1.
What are the key properties of (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol has a molecular weight of 231.34 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 67456029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).