(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

C22H27NO2 — CID 90679096

IUPAC(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC[C@]1(O)C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C22H27NO2/c1-21-11-13-23(12-10-16-6-4-3-5-7-16)20(22(21,2)25)14-17-8-9-18(24)15-19(17)21/h3-9,15,20,24-25H,10-14H2,1-2H3/t20?,21-,22+/m1/s1
InChIKeyODOJTGADBQHRJE-PDQYLBCOSA-N
MW337.46 g/mol
LogP3.27
Rot. Bonds3

About (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol

(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (PubChem CID 90679096) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.

Molecular Properties

Compound Name(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
PubChem CID90679096
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
SMILESC[C@]1(O)C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C22H27NO2/c1-21-11-13-23(12-10-16-6-4-3-5-7-16)20(22(21,2)25)14-17-8-9-18(24)15-19(17)21/h3-9,15,20,24-25H,10-14H2,1-2H3/t20?,21-,22+/m1/s1
InChIKeyODOJTGADBQHRJE-PDQYLBCOSA-N
XLogP3.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679099
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1S,9S)-1,13,13-trimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 129449098
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6602236
1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880328
(1R)-1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880330
N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53318759
(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 139562331
(1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 11825046
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The IUPAC name of (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol (CID 90679096) is (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol.
What is the SMILES notation for (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The canonical SMILES for (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is C[C@]1(O)C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1.
What is the InChIKey of (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
The InChIKey is ODOJTGADBQHRJE-PDQYLBCOSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21-11-13-23(12-10-16-6-4-3-5-7-16)20(22(21,2)25)14-17-8-9-18(24)15-19(17)21/h3-9,15,20,24-25H,10-14H2,1-2H3/t20?,21-,22+/m1/s1.
What are the key properties of (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol?
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol has a molecular weight of 337.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol is sourced from PubChem (CID 90679096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).