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

C22H27NO — CID 98459716

IUPAC(1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H](c1ccccc1)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C
InChIInChI=1S/C22H27NO/c1-15-21-13-18-9-10-19(24)14-20(18)22(15,3)11-12-23(21)16(2)17-7-5-4-6-8-17/h4-10,14-16,21,24H,11-13H2,1-3H3/t15-,16-,21-,22+/m0/s1
InChIKeySYJWJFFGYLVLSU-WWLNLUSPSA-N
MW321.46 g/mol
LogP4.68
Rot. Bonds2

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

(1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 98459716) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID98459716
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H](c1ccccc1)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C
InChIInChI=1S/C22H27NO/c1-15-21-13-18-9-10-19(24)14-20(18)22(15,3)11-12-23(21)16(2)17-7-5-4-6-8-17/h4-10,14-16,21,24H,11-13H2,1-3H3/t15-,16-,21-,22+/m0/s1
InChIKeySYJWJFFGYLVLSU-WWLNLUSPSA-N
XLogP4.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,9R,13R)-10-[(1S)-1-cyclopropylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580798
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
(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
(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)-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,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9S,14R)-1,11,14-trimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 6602207
(1S,9S,13S)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3036222
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 6328623

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 98459716) is (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@@H](c1ccccc1)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C.
What is the InChIKey of (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is SYJWJFFGYLVLSU-WWLNLUSPSA-N. The full InChI is InChI=1S/C22H27NO/c1-15-21-13-18-9-10-19(24)14-20(18)22(15,3)11-12-23(21)16(2)17-7-5-4-6-8-17/h4-10,14-16,21,24H,11-13H2,1-3H3/t15-,16-,21-,22+/m0/s1.
What are the key properties of (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-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 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-1,13-dimethyl-10-[(1S)-1-phenylethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 98459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).