3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate

C37H30N2O7 — CID 123277520

About 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate

3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate (PubChem CID 123277520) has the molecular formula C37H30N2O7 and a molecular weight of 614.65 g/mol. Its IUPAC name is 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
• PubChem CID: 123277520
• Molecular Formula: C37H30N2O7
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.21
• IUPAC Name: 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
• SMILES: Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(-n5c(O)c6c(c5O)C5CCC6C5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C37H30N2O7/c1-21-5-15-29(16-6-21)45-36(43)25-3-2-4-26(20-25)37(44)46-30-17-11-27(12-18-30)38-33(40)22-9-13-28(14-10-22)39-34(41)31-23-7-8-24(19-23)32(31)35(39)42/h2-6,9-18,20,23-24,41-42H,7-8,19H2,1H3,(H,38,40)
• InChIKey: RAVRMPOJTLWHJL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?

The IUPAC name of 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate (CID 123277520) is 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?

The canonical SMILES for 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate is Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(NC(=O)c4ccc(-n5c(O)c6c(c5O)C5CCC6C5)cc4)cc3)c2)cc1.

What is the InChIKey of 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?

The InChIKey is RAVRMPOJTLWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O7/c1-21-5-15-29(16-6-21)45-36(43)25-3-2-4-26(20-25)37(44)46-30-17-11-27(12-18-30)38-33(40)22-9-13-28(14-10-22)39-34(41)31-23-7-8-24(19-23)32(31)35(39)42/h2-6,9-18,20,23-24,41-42H,7-8,19H2,1H3,(H,38,40).

What are the key properties of 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate?

3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate has a molecular weight of 614.65 g/mol, XLogP of 7.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 123277520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).