17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C29H27NO3 — CID 71675637

About 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 71675637) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• PubChem CID: 71675637
• Molecular Formula: C29H27NO3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.20
• IUPAC Name: 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• SMILES: CCOc1ccc(N2C(=O)C3C4c5ccccc5C(c5cc(C(C)C)ccc54)C3C2=O)cc1
• InChI: InChI=1S/C29H27NO3/c1-4-33-19-12-10-18(11-13-19)30-28(31)26-24-20-7-5-6-8-21(20)25(27(26)29(30)32)23-15-17(16(2)3)9-14-22(23)24/h5-16,24-27H,4H2,1-3H3
• InChIKey: PSXNPBQOANRYIK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The IUPAC name of 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 71675637) is 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CCOc1ccc(N2C(=O)C3C4c5ccccc5C(c5cc(C(C)C)ccc54)C3C2=O)cc1.

What is the InChIKey of 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

The InChIKey is PSXNPBQOANRYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-4-33-19-12-10-18(11-13-19)30-28(31)26-24-20-7-5-6-8-21(20)25(27(26)29(30)32)23-15-17(16(2)3)9-14-22(23)24/h5-16,24-27H,4H2,1-3H3.

What are the key properties of 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 437.54 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 71675637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).