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

C22H27NO2 — CID 132609310

IUPAC(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-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)CCN2C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-15-20-12-17-8-9-18(24)13-19(17)22(15,2)10-11-23(20)14-21(25)16-6-4-3-5-7-16/h3-9,13,15,20-21,24-25H,10-12,14H2,1-2H3/t15-,20+,21+,22+/m0/s1
InChIKeyFYDXCISEJYSSCH-NRVXSKMLSA-N
MW337.46 g/mol
LogP3.65
Rot. Bonds3

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

(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 132609310) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID132609310
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-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)CCN2C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H27NO2/c1-15-20-12-17-8-9-18(24)13-19(17)22(15,2)10-11-23(20)14-21(25)16-6-4-3-5-7-16/h3-9,13,15,20-21,24-25H,10-12,14H2,1-2H3/t15-,20+,21+,22+/m0/s1
InChIKeyFYDXCISEJYSSCH-NRVXSKMLSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Levorphanol
CID 5359272
Pentazocine
CID 441278
Levallorphan
CID 5359371
Butorphanol
CID 5361092
Dextrorphan
CID 5360697
Talwin
CID 4736
Phenazocine
CID 14707
Cyclazocine
CID 19143
Orphan
CID 3918
Cyclorphan
CID 5359966
Levorphanol Tartrate
CID 5464027
Cyclazocine, (-)-
CID 3037926

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 132609310) is (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-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)CCN2C[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is FYDXCISEJYSSCH-NRVXSKMLSA-N. The full InChI is InChI=1S/C22H27NO2/c1-15-20-12-17-8-9-18(24)13-19(17)22(15,2)10-11-23(20)14-21(25)16-6-4-3-5-7-16/h3-9,13,15,20-21,24-25H,10-12,14H2,1-2H3/t15-,20+,21+,22+/m0/s1.
What are the key properties of (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 337.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 132609310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).