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

C19H16N2O2 — CID 90918444

IUPAC(1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12
InChIInChI=1S/C19H16N2O2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,22-23H,9,20H2/t10-,11+
InChIKeyVAAGGWGFJNCCIN-PHIMTYICSA-N
MW304.35 g/mol
LogP3.76
Rot. Bonds1

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

(1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90918444) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90918444
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESNc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12
InChIInChI=1S/C19H16N2O2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,22-23H,9,20H2/t10-,11+
InChIKeyVAAGGWGFJNCCIN-PHIMTYICSA-N
XLogP3.76
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90918444) is (1S,7R)-4-(4-aminonaphthalen-1-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-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Nc1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12.
What is the InChIKey of (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is VAAGGWGFJNCCIN-PHIMTYICSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,22-23H,9,20H2/t10-,11+.
What are the key properties of (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(4-aminonaphthalen-1-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 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-aminonaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90918444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).