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

C18H16N2O3 — CID 90965902

IUPAC(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2cccnc12
InChIInChI=1S/C18H16N2O3/c21-13-6-5-12(11-2-1-7-19-16(11)13)20-17(22)14-9-3-4-10(8-9)15(14)18(20)23/h1-2,5-7,9-10,21-23H,3-4,8H2/t9-,10+
InChIKeyIQHSWBCFHHMIJS-AOOOYVTPSA-N
MW308.34 g/mol
LogP3.51
Rot. Bonds1

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

(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90965902) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90965902
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2cccnc12
InChIInChI=1S/C18H16N2O3/c21-13-6-5-12(11-2-1-7-19-16(11)13)20-17(22)14-9-3-4-10(8-9)15(14)18(20)23/h1-2,5-7,9-10,21-23H,3-4,8H2/t9-,10+
InChIKeyIQHSWBCFHHMIJS-AOOOYVTPSA-N
XLogP3.51
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90965902) is (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2cccnc12.
What is the InChIKey of (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is IQHSWBCFHHMIJS-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-13-6-5-12(11-2-1-7-19-16(11)13)20-17(22)14-9-3-4-10(8-9)15(14)18(20)23/h1-2,5-7,9-10,21-23H,3-4,8H2/t9-,10+.
What are the key properties of (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 308.34 g/mol, XLogP of 3.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90965902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).