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

C19H16N2O2 — CID 90778555

IUPAC(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc2n1
InChIInChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,22-23H,9H2,1H3/t11-,12+
InChIKeyINTLKCGMUHRABL-TXEJJXNPSA-N
MW304.35 g/mol
LogP3.89
Rot. Bonds1

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

(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90778555) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90778555
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc2n1
InChIInChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,22-23H,9H2,1H3/t11-,12+
InChIKeyINTLKCGMUHRABL-TXEJJXNPSA-N
XLogP3.89
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.89
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 (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90778555) is (1S,7R)-4-(2-methylquinolin-4-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-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc2n1.
What is the InChIKey of (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is INTLKCGMUHRABL-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,22-23H,9H2,1H3/t11-,12+.
What are the key properties of (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 304.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90778555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).