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

C38H28N2O8 — CID 90737482

IUPAC[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C38H28N2O8/c41-33-29-21-1-2-22(17-21)30(29)34(42)39(33)25-9-5-19(6-10-25)37(45)47-27-13-15-28(16-14-27)48-38(46)20-7-11-26(12-8-20)40-35(43)31-23-3-4-24(18-23)32(31)36(40)44/h1-16,21-24,41-44H,17-18H2
InChIKeyMPQZGLJWRQZFOH-UHFFFAOYSA-N
MW640.65 g/mol
LogP6.81
Rot. Bonds6

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

[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (PubChem CID 90737482) has the molecular formula C38H28N2O8 and a molecular weight of 640.65 g/mol. Its IUPAC name is [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.

Molecular Properties

Compound Name[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
PubChem CID90737482
Molecular FormulaC38H28N2O8
Molecular Weight640.65 g/mol
Exact Mass640.18
IUPAC Name[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C38H28N2O8/c41-33-29-21-1-2-22(17-21)30(29)34(42)39(33)25-9-5-19(6-10-25)37(45)47-27-13-15-28(16-14-27)48-38(46)20-7-11-26(12-8-20)40-35(43)31-23-3-4-24(18-23)32(31)36(40)44/h1-16,21-24,41-44H,17-18H2
InChIKeyMPQZGLJWRQZFOH-UHFFFAOYSA-N
XLogP6.81
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(4-Methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90946426
[2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate
CID 91235817
[4-[4-[4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 91552258
(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
(4-Methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate
CID 123734759
(6-Acetylnaphthalen-2-yl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 123859331

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The IUPAC name of [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (CID 90737482) is [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 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 [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The canonical SMILES for [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is O=C(Oc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1.
What is the InChIKey of [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The InChIKey is MPQZGLJWRQZFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O8/c41-33-29-21-1-2-22(17-21)30(29)34(42)39(33)25-9-5-19(6-10-25)37(45)47-27-13-15-28(16-14-27)48-38(46)20-7-11-26(12-8-20)40-35(43)31-23-3-4-24(18-23)32(31)36(40)44/h1-16,21-24,41-44H,17-18H2.
What are the key properties of [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
[4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate has a molecular weight of 640.65 g/mol, XLogP of 6.81, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is sourced from PubChem (CID 90737482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).