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

C32H34N2O8 — CID 92531936

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

(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 92531936) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• PubChem CID: 92531936
• Molecular Formula: C32H34N2O8
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.23
• IUPAC Name: (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]42)cc1OC
• InChI: InChI=1S/C32H34N2O8/c1-39-21-9-5-17(15-23(21)41-3)11-13-33-29(35)25-19-7-8-20(26(25)30(33)36)28-27(19)31(37)34(32(28)38)14-12-18-6-10-22(40-2)24(16-18)42-4/h5-10,15-16,19-20,25-28H,11-14H2,1-4H3/t19?,20?,25-,26-,27+,28+
• InChIKey: UGZMPGJVXRAOPR-ACTZSYJRSA-N
• XLogP: 2.52
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The IUPAC name of (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 92531936) is (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-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,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The canonical SMILES for (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is COc1ccc(CCN2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]42)cc1OC.

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

The InChIKey is UGZMPGJVXRAOPR-ACTZSYJRSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-39-21-9-5-17(15-23(21)41-3)11-13-33-29(35)25-19-7-8-20(26(25)30(33)36)28-27(19)31(37)34(32(28)38)14-12-18-6-10-22(40-2)24(16-18)42-4/h5-10,15-16,19-20,25-28H,11-14H2,1-4H3/t19?,20?,25-,26-,27+,28+.

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

(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 574.63 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 92531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).