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

C22H27NO — CID 23955939

IUPAC(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
InChIKeyZQHYKVKNPWDQSL-USCONSEESA-N
MW321.46 g/mol
LogP4.16
Rot. Bonds3

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

(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 23955939) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID23955939
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
InChIKeyZQHYKVKNPWDQSL-USCONSEESA-N
XLogP4.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 23955939) is (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1.
What is the InChIKey of (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is ZQHYKVKNPWDQSL-USCONSEESA-N. The full InChI is InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1.
What are the key properties of (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 321.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 23955939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).