(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

C27H21NO4 — CID 123396107

IUPAC(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCc1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)ccc2c1
InChIInChI=1S/C27H21NO4/c1-15-2-3-18-14-22(11-8-17(18)12-15)32-27(31)16-6-9-21(10-7-16)28-25(29)23-19-4-5-20(13-19)24(23)26(28)30/h2-12,14,19-20,29-30H,13H2,1H3
InChIKeyUSPZKLREWCVDFU-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.71
Rot. Bonds3

About (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (PubChem CID 123396107) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.

Molecular Properties

Compound Name(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
PubChem CID123396107
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCc1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)ccc2c1
InChIInChI=1S/C27H21NO4/c1-15-2-3-18-14-22(11-8-17(18)12-15)32-27(31)16-6-9-21(10-7-16)28-25(29)23-19-4-5-20(13-19)24(23)26(28)30/h2-12,14,19-20,29-30H,13H2,1H3
InChIKeyUSPZKLREWCVDFU-UHFFFAOYSA-N
XLogP5.71
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The IUPAC name of (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (CID 123396107) is (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.
What is the SMILES notation for (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The canonical SMILES for (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is Cc1ccc2cc(OC(=O)c3ccc(-n4c(O)c5c(c4O)C4C=CC5C4)cc3)ccc2c1.
What is the InChIKey of (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The InChIKey is USPZKLREWCVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-15-2-3-18-14-22(11-8-17(18)12-15)32-27(31)16-6-9-21(10-7-16)28-25(29)23-19-4-5-20(13-19)24(23)26(28)30/h2-12,14,19-20,29-30H,13H2,1H3.
What are the key properties of (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
(6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate has a molecular weight of 423.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is sourced from PubChem (CID 123396107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).