17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20N2O4 — CID 135517181

IUPAC17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1O
InChIInChI=1S/C26H20N2O4/c1-32-20-12-14(10-11-19(20)29)13-27-28-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(28)31)18-9-5-4-8-17(18)21/h2-13,21-24,29H,1H3/b27-13+
InChIKeyZMDHFZJVRUKAKR-UVHMKAGCSA-N
MW424.46 g/mol
LogP3.63
Rot. Bonds3

About 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 135517181) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID135517181
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1O
InChIInChI=1S/C26H20N2O4/c1-32-20-12-14(10-11-19(20)29)13-27-28-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(28)31)18-9-5-4-8-17(18)21/h2-13,21-24,29H,1H3/b27-13+
InChIKeyZMDHFZJVRUKAKR-UVHMKAGCSA-N
XLogP3.63
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 135517181) is 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1cc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1O.
What is the InChIKey of 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZMDHFZJVRUKAKR-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-32-20-12-14(10-11-19(20)29)13-27-28-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(28)31)18-9-5-4-8-17(18)21/h2-13,21-24,29H,1H3/b27-13+.
What are the key properties of 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 424.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 135517181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).