(15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H23IN2O4 — CID 126056414

About (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 126056414) has the molecular formula C28H23IN2O4 and a molecular weight of 578.41 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 Name: (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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: 126056414
• Molecular Formula: C28H23IN2O4
• Molecular Weight: 578.41 g/mol
• Exact Mass: 578.07
• IUPAC Name: (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CCOc1cc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1OC
• InChI: InChI=1S/C28H23IN2O4/c1-3-35-21-13-15(12-20(29)26(21)34-2)14-30-31-27(32)24-22-16-8-4-5-9-17(16)23(25(24)28(31)33)19-11-7-6-10-18(19)22/h4-14,22-25H,3H2,1-2H3/b30-14-/t22?,23?,24-,25-/m1/s1
• InChIKey: ZGTXXHSMIDKFIN-UHSQTYHMSA-N
• XLogP: 4.92
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.41
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 126056414) is (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 CCOc1cc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc(I)c1OC.

What is the InChIKey of (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 ZGTXXHSMIDKFIN-UHSQTYHMSA-N. The full InChI is InChI=1S/C28H23IN2O4/c1-3-35-21-13-15(12-20(29)26(21)34-2)14-30-31-27(32)24-22-16-8-4-5-9-17(16)23(25(24)28(31)33)19-11-7-6-10-18(19)22/h4-14,22-25H,3H2,1-2H3/b30-14-/t22?,23?,24-,25-/m1/s1.

What are the key properties of (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 578.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 126056414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).