(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol

C21H23NO2 — CID 70417735

IUPAC(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol
SMILESC=CCN1C[C@H]2CCc3c(O)c(O)cc(c32)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-10-22-12-15-8-9-16-20(15)17(11-19(23)21(16)24)18(13-22)14-6-4-3-5-7-14/h2-7,11,15,18,23-24H,1,8-10,12-13H2/t15-,18+/m1/s1
InChIKeyNWZGBGAPELRKAW-QAPCUYQASA-N
MW321.42 g/mol
LogP3.76
Rot. Bonds3

About (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol

(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol (PubChem CID 70417735) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol.

Molecular Properties

Compound Name(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol
PubChem CID70417735
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol
SMILESC=CCN1C[C@H]2CCc3c(O)c(O)cc(c32)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-10-22-12-15-8-9-16-20(15)17(11-19(23)21(16)24)18(13-22)14-6-4-3-5-7-14/h2-7,11,15,18,23-24H,1,8-10,12-13H2/t15-,18+/m1/s1
InChIKeyNWZGBGAPELRKAW-QAPCUYQASA-N
XLogP3.76
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol?
The IUPAC name of (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol (CID 70417735) is (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol.
What is the SMILES notation for (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol?
The canonical SMILES for (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol is C=CCN1C[C@H]2CCc3c(O)c(O)cc(c32)[C@H](c2ccccc2)C1.
What is the InChIKey of (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol?
The InChIKey is NWZGBGAPELRKAW-QAPCUYQASA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-10-22-12-15-8-9-16-20(15)17(11-19(23)21(16)24)18(13-22)14-6-4-3-5-7-14/h2-7,11,15,18,23-24H,1,8-10,12-13H2/t15-,18+/m1/s1.
What are the key properties of (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol?
(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol has a molecular weight of 321.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol is sourced from PubChem (CID 70417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).