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

C18H19NO2 — CID 90970586

IUPAC(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(C)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1C
InChIInChI=1S/C18H19NO2/c1-9-6-11(3)14(7-10(9)2)19-17(20)15-12-4-5-13(8-12)16(15)18(19)21/h4-7,12-13,20-21H,8H2,1-3H3/t12-,13+
InChIKeyRGYFZBFQEZVVGC-BETUJISGSA-N
MW281.36 g/mol
LogP3.95
Rot. Bonds1

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

(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90970586) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90970586
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(C)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1C
InChIInChI=1S/C18H19NO2/c1-9-6-11(3)14(7-10(9)2)19-17(20)15-12-4-5-13(8-12)16(15)18(19)21/h4-7,12-13,20-21H,8H2,1-3H3/t12-,13+
InChIKeyRGYFZBFQEZVVGC-BETUJISGSA-N
XLogP3.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90970586) is (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1cc(C)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1C.
What is the InChIKey of (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is RGYFZBFQEZVVGC-BETUJISGSA-N. The full InChI is InChI=1S/C18H19NO2/c1-9-6-11(3)14(7-10(9)2)19-17(20)15-12-4-5-13(8-12)16(15)18(19)21/h4-7,12-13,20-21H,8H2,1-3H3/t12-,13+.
What are the key properties of (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 281.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2,4,5-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90970586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).