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

C33H26N2O3 — CID 21370601

About 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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)-[3-[(4-methylphenyl)methoxy]phenyl]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 21370601) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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 Name: 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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: 21370601
• Molecular Formula: C33H26N2O3
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: Cc1ccc(COc2cccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)c2)cc1
• InChI: InChI=1S/C33H26N2O3/c1-20-13-15-21(16-14-20)19-38-23-8-6-7-22(17-23)18-34-35-32(36)30-28-24-9-2-3-10-25(24)29(31(30)33(35)37)27-12-5-4-11-26(27)28/h2-18,28-31H,19H2,1H3/b34-18+
• InChIKey: VHRYBTOSADFXHQ-FABQOPTDSA-N
• XLogP: 5.80
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 21370601) is 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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)-[3-[(4-methylphenyl)methoxy]phenyl]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)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(COc2cccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)c2)cc1.

What is the InChIKey of 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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 VHRYBTOSADFXHQ-FABQOPTDSA-N. The full InChI is InChI=1S/C33H26N2O3/c1-20-13-15-21(16-14-20)19-38-23-8-6-7-22(17-23)18-34-35-32(36)30-28-24-9-2-3-10-25(24)29(31(30)33(35)37)27-12-5-4-11-26(27)28/h2-18,28-31H,19H2,1H3/b34-18+.

What are the key properties of 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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)-[3-[(4-methylphenyl)methoxy]phenyl]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 498.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]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 21370601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).