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

C19H16N2O2 — CID 91158955

IUPAC(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H16N2O2/c22-18-16-11-4-5-12(7-6-11)17(16)19(23)21(18)15-3-1-2-13-10-20-9-8-14(13)15/h1-5,8-12,22-23H,6-7H2/t11-,12+
InChIKeyJZQKZIWVBQKOQX-TXEJJXNPSA-N
MW304.35 g/mol
LogP3.97
Rot. Bonds1

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

(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91158955) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91158955
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C19H16N2O2/c22-18-16-11-4-5-12(7-6-11)17(16)19(23)21(18)15-3-1-2-13-10-20-9-8-14(13)15/h1-5,8-12,22-23H,6-7H2/t11-,12+
InChIKeyJZQKZIWVBQKOQX-TXEJJXNPSA-N
XLogP3.97
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
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 (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91158955) is (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is JZQKZIWVBQKOQX-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18-16-11-4-5-12(7-6-11)17(16)19(23)21(18)15-3-1-2-13-10-20-9-8-14(13)15/h1-5,8-12,22-23H,6-7H2/t11-,12+.
What are the key properties of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 304.35 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91158955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).