(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C40H38N4O8 — CID 124775614

About (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 124775614) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 g/mol. Its IUPAC name is (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 124775614
• Molecular Formula: C40H38N4O8
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.27
• IUPAC Name: (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(c5ccc(OCC)cc5)C(=O)[C@@H]4N2[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H38N4O8/c1-5-51-29-19-11-25(12-20-29)41-37(45)31-33(23-7-15-27(49-3)16-8-23)44-36-32(38(46)42(40(36)48)26-13-21-30(22-14-26)52-6-2)34(43(44)35(31)39(41)47)24-9-17-28(50-4)18-10-24/h7-22,31-36H,5-6H2,1-4H3/t31-,32-,33+,34+,35-,36+/m0/s1
• InChIKey: UUWHLOSNSMEHMV-BAMNLDOISA-N
• XLogP: 4.95
• TPSA: 118.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124775614) is (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

What is the SMILES notation for (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The canonical SMILES for (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(c5ccc(OCC)cc5)C(=O)[C@@H]4N2[C@@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The InChIKey is UUWHLOSNSMEHMV-BAMNLDOISA-N. The full InChI is InChI=1S/C40H38N4O8/c1-5-51-29-19-11-25(12-20-29)41-37(45)31-33(23-7-15-27(49-3)16-8-23)44-36-32(38(46)42(40(36)48)26-13-21-30(22-14-26)52-6-2)34(43(44)35(31)39(41)47)24-9-17-28(50-4)18-10-24/h7-22,31-36H,5-6H2,1-4H3/t31-,32-,33+,34+,35-,36+/m0/s1.

What are the key properties of (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 702.76 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 124775614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).