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

C18H13N3O4 — CID 90999641

IUPAC(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2cnccc12
InChIInChI=1S/C18H13N3O4/c22-17-15-9-1-2-10(7-9)16(15)18(23)20(17)13-3-4-14(21(24)25)11-5-6-19-8-12(11)13/h1-6,8-10,22-23H,7H2/t9-,10+
InChIKeyVSEGGWOATLVJGB-AOOOYVTPSA-N
MW335.32 g/mol
LogP3.49
Rot. Bonds2

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

(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90999641) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90999641
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2cnccc12
InChIInChI=1S/C18H13N3O4/c22-17-15-9-1-2-10(7-9)16(15)18(23)20(17)13-3-4-14(21(24)25)11-5-6-19-8-12(11)13/h1-6,8-10,22-23H,7H2/t9-,10+
InChIKeyVSEGGWOATLVJGB-AOOOYVTPSA-N
XLogP3.49
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
(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
(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90867307
4-(4-Nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90874687
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol
CID 90905074
(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90917666
(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
(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90973255
(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-(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-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90999641) is (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2cnccc12.
What is the InChIKey of (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is VSEGGWOATLVJGB-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-17-15-9-1-2-10(7-9)16(15)18(23)20(17)13-3-4-14(21(24)25)11-5-6-19-8-12(11)13/h1-6,8-10,22-23H,7H2/t9-,10+.
What are the key properties of (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 335.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90999641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).