(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C28H23NO3 — CID 90871097

IUPAC(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c(-c2ccccc2)cccc1-c1cccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C28H23NO3/c30-26-22(17-6-2-1-3-7-17)10-5-11-23(26)20-8-4-9-21(16-20)29-27(31)24-18-12-13-19(15-14-18)25(24)28(29)32/h1-13,16,18-19,30-32H,14-15H2/t18-,19+
InChIKeyMQDDJMSSRCWYRK-KDURUIRLSA-N
MW421.50 g/mol
LogP6.46
Rot. Bonds3

About (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90871097) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90871097
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c(-c2ccccc2)cccc1-c1cccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c1
InChIInChI=1S/C28H23NO3/c30-26-22(17-6-2-1-3-7-17)10-5-11-23(26)20-8-4-9-21(16-20)29-27(31)24-18-12-13-19(15-14-18)25(24)28(29)32/h1-13,16,18-19,30-32H,14-15H2/t18-,19+
InChIKeyMQDDJMSSRCWYRK-KDURUIRLSA-N
XLogP6.46
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90871097) is (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c(-c2ccccc2)cccc1-c1cccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c1.
What is the InChIKey of (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is MQDDJMSSRCWYRK-KDURUIRLSA-N. The full InChI is InChI=1S/C28H23NO3/c30-26-22(17-6-2-1-3-7-17)10-5-11-23(26)20-8-4-9-21(16-20)29-27(31)24-18-12-13-19(15-14-18)25(24)28(29)32/h1-13,16,18-19,30-32H,14-15H2/t18-,19+.
What are the key properties of (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 421.50 g/mol, XLogP of 6.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90871097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).