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

C18H16N2O3 — CID 90961938

IUPAC(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILES[O-][n+]1cccc2cc(-n3c(O)c4c(c3O)[C@H]3CC[C@@H]4C3)ccc21
InChIInChI=1S/C18H16N2O3/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-5-6-14-10(9-13)2-1-7-19(14)23/h1-2,5-7,9,11-12,21-22H,3-4,8H2/t11-,12+
InChIKeyDLTAOFJNAORHQQ-TXEJJXNPSA-N
MW308.34 g/mol
LogP3.04
Rot. Bonds1

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

(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90961938) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90961938
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILES[O-][n+]1cccc2cc(-n3c(O)c4c(c3O)[C@H]3CC[C@@H]4C3)ccc21
InChIInChI=1S/C18H16N2O3/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-5-6-14-10(9-13)2-1-7-19(14)23/h1-2,5-7,9,11-12,21-22H,3-4,8H2/t11-,12+
InChIKeyDLTAOFJNAORHQQ-TXEJJXNPSA-N
XLogP3.04
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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
(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90778555
(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90965902
(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90973255
(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90999641
(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91046651
(1R,7S)-4-quinolin-6-yl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91113362
(1S,7R)-4-(2-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91136591
(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91158955
(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91191798

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (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) is (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is [O-][n+]1cccc2cc(-n3c(O)c4c(c3O)[C@H]3CC[C@@H]4C3)ccc21.
What is the InChIKey of (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is DLTAOFJNAORHQQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17-15-11-3-4-12(8-11)16(15)18(22)20(17)13-5-6-14-10(9-13)2-1-7-19(14)23/h1-2,5-7,9,11-12,21-22H,3-4,8H2/t11-,12+.
What are the key properties of (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(1-oxidoquinolin-1-ium-6-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 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90961938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).