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

C36H30N4O6 — CID 124719118

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

(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 124719118) has the molecular formula C36H30N4O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 124719118
• Molecular Formula: C36H30N4O6
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.22
• IUPAC Name: (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N4[C@H]5C(=O)N(c6ccc(OC)cc6)C(=O)[C@H]5[C@@H](c5ccccc5)N4[C@H]3C2=O)cc1
• InChI: InChI=1S/C36H30N4O6/c1-45-25-17-13-23(14-18-25)37-33(41)27-29(21-9-5-3-6-10-21)40-32-28(30(22-11-7-4-8-12-22)39(40)31(27)35(37)43)34(42)38(36(32)44)24-15-19-26(46-2)20-16-24/h3-20,27-32H,1-2H3/t27-,28-,29+,30+,31+,32+/m0/s1
• InChIKey: GHHBARLEHOFNJG-VQKSECAYSA-N
• XLogP: 4.15
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 124719118) is (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

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

The canonical SMILES for (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N4[C@H]5C(=O)N(c6ccc(OC)cc6)C(=O)[C@H]5[C@@H](c5ccccc5)N4[C@H]3C2=O)cc1.

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

The InChIKey is GHHBARLEHOFNJG-VQKSECAYSA-N. The full InChI is InChI=1S/C36H30N4O6/c1-45-25-17-13-23(14-18-25)37-33(41)27-29(21-9-5-3-6-10-21)40-32-28(30(22-11-7-4-8-12-22)39(40)31(27)35(37)43)34(42)38(36(32)44)24-15-19-26(46-2)20-16-24/h3-20,27-32H,1-2H3/t27-,28-,29+,30+,31+,32+/m0/s1.

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

(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 614.66 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 124719118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).