(1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C31H31NO3 — CID 163168117

About (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 163168117) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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: (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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: 163168117
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
• SMILES: CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cc(C(C)(C)C)ccc43)[C@H]2C1=O
• InChI: InChI=1S/C31H31NO3/c1-5-16-35-24-13-9-8-12-23(24)32-29(33)27-25-19-10-6-7-11-20(19)26(28(27)30(32)34)22-17-18(31(2,3)4)14-15-21(22)25/h6-15,17,25-28H,5,16H2,1-4H3/t25-,26-,27-,28-/m1/s1
• InChIKey: UGISXRACWDPFIW-BIYDSLDMSA-N
• XLogP: 6.17
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.17
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 (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163168117) is (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3c4ccccc4[C@H](c4cc(C(C)(C)C)ccc43)[C@H]2C1=O.

What is the InChIKey of (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 UGISXRACWDPFIW-BIYDSLDMSA-N. The full InChI is InChI=1S/C31H31NO3/c1-5-16-35-24-13-9-8-12-23(24)32-29(33)27-25-19-10-6-7-11-20(19)26(28(27)30(32)34)22-17-18(31(2,3)4)14-15-21(22)25/h6-15,17,25-28H,5,16H2,1-4H3/t25-,26-,27-,28-/m1/s1.

What are the key properties of (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?

(1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 465.59 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,15R,19R)-4-tert-butyl-17-(2-propoxyphenyl)-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 163168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).