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

C18H14N2O2 — CID 91046651

IUPAC(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H14N2O2/c21-17-15-10-4-5-11(8-10)16(15)18(22)20(17)14-3-1-2-12-9-19-7-6-13(12)14/h1-7,9-11,21-22H,8H2/t10-,11+
InChIKeyNNLWMEJMJBGWJI-PHIMTYICSA-N
MW290.32 g/mol
LogP3.58
Rot. Bonds1

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

(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91046651) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91046651
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H14N2O2/c21-17-15-10-4-5-11(8-10)16(15)18(22)20(17)14-3-1-2-12-9-19-7-6-13(12)14/h1-7,9-11,21-22H,8H2/t10-,11+
InChIKeyNNLWMEJMJBGWJI-PHIMTYICSA-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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Related Compounds

(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90843589
(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90968915
6-Pyrrolidin-1-yl-2-quinolin-6-ylisoindol-1-ol
CID 90729780
(4R,7S)-2-isoquinolin-5-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90751068
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90778555
(1R,7S)-4-naphthalen-1-yl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90812454
4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol
CID 90842407
4-Pyridin-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90842969
4-Naphthalen-1-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918352
(1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918444
(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90961938

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91046651) is (1R,7S)-4-isoquinolin-5-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-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cccc3cnccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NNLWMEJMJBGWJI-PHIMTYICSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17-15-10-4-5-11(8-10)16(15)18(22)20(17)14-3-1-2-12-9-19-7-6-13(12)14/h1-7,9-11,21-22H,8H2/t10-,11+.
What are the key properties of (1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-isoquinolin-5-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-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91046651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).