tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate

C39H44N6O8 — CID 160700294

About tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate

tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate (PubChem CID 160700294) has the molecular formula C39H44N6O8 and a molecular weight of 724.82 g/mol. Its IUPAC name is tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
• PubChem CID: 160700294
• Molecular Formula: C39H44N6O8
• Molecular Weight: 724.82 g/mol
• Exact Mass: 724.32
• IUPAC Name: tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
• SMILES: COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2.COc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
• InChI: InChI=1S/C20H23N3O4.C19H21N3O4/c1-20(2,3)27-19(25)16-17-15-6-5-9-22(15)18(24)13-10-12(26-4)7-8-14(13)23(17)11-21-16;1-19(2,3)26-18(24)15-16-14-7-8-21(14)17(23)12-9-11(25-4)5-6-13(12)22(16)10-20-15/h7-8,10-11,15H,5-6,9H2,1-4H3;5-6,9-10,14H,7-8H2,1-4H3/t15-;14-/m00/s1
• InChIKey: RQNKMVQHIRFJKM-WMISSQJSSA-N
• XLogP: 5.86
• TPSA: 147.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate (CID 160700294) is tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate is COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2.COc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2.

What is the InChIKey of tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate?

The InChIKey is RQNKMVQHIRFJKM-WMISSQJSSA-N. The full InChI is InChI=1S/C20H23N3O4.C19H21N3O4/c1-20(2,3)27-19(25)16-17-15-6-5-9-22(15)18(24)13-10-12(26-4)7-8-14(13)23(17)11-21-16;1-19(2,3)26-18(24)15-16-14-7-8-21(14)17(23)12-9-11(25-4)5-6-13(12)22(16)10-20-15/h7-8,10-11,15H,5-6,9H2,1-4H3;5-6,9-10,14H,7-8H2,1-4H3/t15-;14-/m00/s1.

What are the key properties of tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate?

tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate has a molecular weight of 724.82 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate is sourced from PubChem (CID 160700294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).