5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C26H20N2O6 — CID 3127894

IUPAC5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1C2C3C=CC(C2C(=O)N1c1cccc(O)c1)C1C2C(=O)N(c4cccc(O)c4)C(=O)C2C31
InChIInChI=1S/C26H20N2O6/c29-13-5-1-3-11(9-13)27-23(31)19-15-7-8-16(20(19)24(27)32)18-17(15)21-22(18)26(34)28(25(21)33)12-4-2-6-14(30)10-12/h1-10,15-22,29-30H
InChIKeyQFYHQOVFUCVDIL-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.07
Rot. Bonds2

About 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 3127894) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID3127894
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1C2C3C=CC(C2C(=O)N1c1cccc(O)c1)C1C2C(=O)N(c4cccc(O)c4)C(=O)C2C31
InChIInChI=1S/C26H20N2O6/c29-13-5-1-3-11(9-13)27-23(31)19-15-7-8-16(20(19)24(27)32)18-17(15)21-22(18)26(34)28(25(21)33)12-4-2-6-14(30)10-12/h1-10,15-22,29-30H
InChIKeyQFYHQOVFUCVDIL-UHFFFAOYSA-N
XLogP2.07
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 3127894) is 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1C2C3C=CC(C2C(=O)N1c1cccc(O)c1)C1C2C(=O)N(c4cccc(O)c4)C(=O)C2C31.
What is the InChIKey of 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is QFYHQOVFUCVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c29-13-5-1-3-11(9-13)27-23(31)19-15-7-8-16(20(19)24(27)32)18-17(15)21-22(18)26(34)28(25(21)33)12-4-2-6-14(30)10-12/h1-10,15-22,29-30H.
What are the key properties of 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 456.45 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(3-hydroxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 3127894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).