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

C27H21NO4 — CID 2899818

About 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2899818) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-acetyl-17-(3-methoxyphenyl)-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: 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 2899818
• Molecular Formula: C27H21NO4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.15
• IUPAC Name: 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COc1cccc(N2C(=O)C3C4c5ccccc5C(C(C)=O)(c5ccccc54)C3C2=O)c1
• InChI: InChI=1S/C27H21NO4/c1-15(29)27-20-12-5-3-10-18(20)22(19-11-4-6-13-21(19)27)23-24(27)26(31)28(25(23)30)16-8-7-9-17(14-16)32-2/h3-14,22-24H,1-2H3
• InChIKey: DAEAVKWGQROMRQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-17-(3-methoxyphenyl)-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 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2899818) is 1-acetyl-17-(3-methoxyphenyl)-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 1-acetyl-17-(3-methoxyphenyl)-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 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1cccc(N2C(=O)C3C4c5ccccc5C(C(C)=O)(c5ccccc54)C3C2=O)c1.

What is the InChIKey of 1-acetyl-17-(3-methoxyphenyl)-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 DAEAVKWGQROMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-15(29)27-20-12-5-3-10-18(20)22(19-11-4-6-13-21(19)27)23-24(27)26(31)28(25(23)30)16-8-7-9-17(14-16)32-2/h3-14,22-24H,1-2H3.

What are the key properties of 1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

1-acetyl-17-(3-methoxyphenyl)-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 423.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-17-(3-methoxyphenyl)-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 2899818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).