(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C18H14N2O2 — CID 90973255

IUPAC(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc3cccnc3c1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H14N2O2/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-6-5-10-2-1-7-19-14(10)9-13/h1-7,9,11-12,21-22H,8H2/t11-,12+
InChIKeyRDUMIPGVYMABLR-TXEJJXNPSA-N
MW290.32 g/mol
LogP3.58
Rot. Bonds1

About (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90973255) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90973255
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc3cccnc3c1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H14N2O2/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-6-5-10-2-1-7-19-14(10)9-13/h1-7,9,11-12,21-22H,8H2/t11-,12+
InChIKeyRDUMIPGVYMABLR-TXEJJXNPSA-N
XLogP3.58
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.58
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-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90973255) is (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc3cccnc3c1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is RDUMIPGVYMABLR-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-6-5-10-2-1-7-19-14(10)9-13/h1-7,9,11-12,21-22H,8H2/t11-,12+.
What are the key properties of (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 290.32 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90973255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).