(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate

C34H27NO6 — CID 90264240

IUPAC(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(N5C(=O)C6C7CCC(C7)C6C5=O)cc4)ccc3c2)cc1
InChIInChI=1S/C34H27NO6/c1-19-2-13-27(14-3-19)40-34(39)25-7-4-22-18-28(15-10-21(22)16-25)41-33(38)20-8-11-26(12-9-20)35-31(36)29-23-5-6-24(17-23)30(29)32(35)37/h2-4,7-16,18,23-24,29-30H,5-6,17H2,1H3
InChIKeyXBVRDCFRWBHKFL-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.12
Rot. Bonds5

About (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate

(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 90264240) has the molecular formula C34H27NO6 and a molecular weight of 545.59 g/mol. Its IUPAC name is (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID90264240
Molecular FormulaC34H27NO6
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(N5C(=O)C6C7CCC(C7)C6C5=O)cc4)ccc3c2)cc1
InChIInChI=1S/C34H27NO6/c1-19-2-13-27(14-3-19)40-34(39)25-7-4-22-18-28(15-10-21(22)16-25)41-33(38)20-8-11-26(12-9-20)35-31(36)29-23-5-6-24(17-23)30(29)32(35)37/h2-4,7-16,18,23-24,29-30H,5-6,17H2,1H3
InChIKeyXBVRDCFRWBHKFL-UHFFFAOYSA-N
XLogP6.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate 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 (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate (CID 90264240) is (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate is Cc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(N5C(=O)C6C7CCC(C7)C6C5=O)cc4)ccc3c2)cc1.
What is the InChIKey of (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is XBVRDCFRWBHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO6/c1-19-2-13-27(14-3-19)40-34(39)25-7-4-22-18-28(15-10-21(22)16-25)41-33(38)20-8-11-26(12-9-20)35-31(36)29-23-5-6-24(17-23)30(29)32(35)37/h2-4,7-16,18,23-24,29-30H,5-6,17H2,1H3.
What are the key properties of (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate?
(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 90264240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).