(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C34H30N2O6 — CID 163121815

About (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 163121815) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• PubChem CID: 163121815
• Molecular Formula: C34H30N2O6
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.21
• IUPAC Name: (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• SMILES: CCOc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]42)cc1
• InChI: InChI=1S/C34H30N2O6/c1-3-41-23-14-10-21(11-15-23)35-30(37)26-25-18-19-34(28(26)32(35)39,20-8-6-5-7-9-20)29-27(25)31(38)36(33(29)40)22-12-16-24(17-13-22)42-4-2/h5-19,25-29H,3-4H2,1-2H3/t25?,26-,27-,28+,29+,34?/m0/s1
• InChIKey: BUEXTBJITYIJLZ-FYKNSMGRSA-N
• XLogP: 4.53
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The IUPAC name of (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 163121815) is (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

What is the SMILES notation for (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The canonical SMILES for (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCOc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]42)cc1.

What is the InChIKey of (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The InChIKey is BUEXTBJITYIJLZ-FYKNSMGRSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-3-41-23-14-10-21(11-15-23)35-30(37)26-25-18-19-34(28(26)32(35)39,20-8-6-5-7-9-20)29-27(25)31(38)36(33(29)40)22-12-16-24(17-13-22)42-4-2/h5-19,25-29H,3-4H2,1-2H3/t25?,26-,27-,28+,29+,34?/m0/s1.

What are the key properties of (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 562.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 163121815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).