(15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C30H29NO3 — CID 163167895

About (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 163167895) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 163167895
• Molecular Formula: C30H29NO3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.21
• IUPAC Name: (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(CC)c3ccccc32)cc1
• InChI: InChI=1S/C30H29NO3/c1-3-5-18-34-20-16-14-19(15-17-20)31-28(32)26-25-21-10-6-8-12-23(21)30(4-2,27(26)29(31)33)24-13-9-7-11-22(24)25/h6-17,25-27H,3-5,18H2,1-2H3/t25?,26-,27-,30?/m0/s1
• InChIKey: UEADLGWJTIBILM-AYQSDIEASA-N
• XLogP: 5.83
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 163167895) is (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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,19S)-17-(4-butoxyphenyl)-1-ethyl-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,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(CC)c3ccccc32)cc1.

What is the InChIKey of (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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 UEADLGWJTIBILM-AYQSDIEASA-N. The full InChI is InChI=1S/C30H29NO3/c1-3-5-18-34-20-16-14-19(15-17-20)31-28(32)26-25-21-10-6-8-12-23(21)30(4-2,27(26)29(31)33)24-13-9-7-11-22(24)25/h6-17,25-27H,3-5,18H2,1-2H3/t25?,26-,27-,30?/m0/s1.

What are the key properties of (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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 451.57 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(4-butoxyphenyl)-1-ethyl-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 163167895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).