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

C29H27NO3 — CID 163142683

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

(19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 163142683) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (19R)-1-ethyl-17-(2-propoxyphenyl)-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: (19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 163142683
• Molecular Formula: C29H27NO3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.20
• IUPAC Name: (19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CCCOc1ccccc1N1C(=O)C2[C@H](C1=O)C1c3ccccc3C2(CC)c2ccccc21
• InChI: InChI=1S/C29H27NO3/c1-3-17-33-23-16-10-9-15-22(23)30-27(31)25-24-18-11-5-7-13-20(18)29(4-2,26(25)28(30)32)21-14-8-6-12-19(21)24/h5-16,24-26H,3-4,17H2,1-2H3/t24?,25-,26?,29?/m1/s1
• InChIKey: KJDFMBVVUKIIQO-GEBOZVLWSA-N
• XLogP: 5.44
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.44
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 (19R)-1-ethyl-17-(2-propoxyphenyl)-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 (19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 163142683) is (19R)-1-ethyl-17-(2-propoxyphenyl)-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 (19R)-1-ethyl-17-(2-propoxyphenyl)-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 (19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCOc1ccccc1N1C(=O)C2[C@H](C1=O)C1c3ccccc3C2(CC)c2ccccc21.

What is the InChIKey of (19R)-1-ethyl-17-(2-propoxyphenyl)-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 KJDFMBVVUKIIQO-GEBOZVLWSA-N. The full InChI is InChI=1S/C29H27NO3/c1-3-17-33-23-16-10-9-15-22(23)30-27(31)25-24-18-11-5-7-13-20(18)29(4-2,26(25)28(30)32)21-14-8-6-12-19(21)24/h5-16,24-26H,3-4,17H2,1-2H3/t24?,25-,26?,29?/m1/s1.

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

(19R)-1-ethyl-17-(2-propoxyphenyl)-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 437.54 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-1-ethyl-17-(2-propoxyphenyl)-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 163142683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).