tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H36F3N9O3 — CID 172588079

About tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172588079) has the molecular formula C33H36F3N9O3 and a molecular weight of 663.71 g/mol. Its IUPAC name is tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172588079
• Molecular Formula: C33H36F3N9O3
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.29
• IUPAC Name: tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN/N=C(/C#N)c1ccc(C)c(C(F)(F)F)c1-c1nccc2c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC)nc3n(C)c12
• InChI: InChI=1S/C33H36F3N9O3/c1-17-8-11-20(22(14-37)42-38-5)23(25(17)33(34,35)36)26-27-21(12-13-39-26)24-28(43(27)6)40-30(47-7)41-29(24)44-15-18-9-10-19(16-44)45(18)31(46)48-32(2,3)4/h8,11-13,18-19,38H,9-10,15-16H2,1-7H3/b42-22-
• InChIKey: YJCTURVOMNKCHL-NJNWQDHISA-N
• XLogP: 5.55
• TPSA: 133.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172588079) is tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN/N=C(/C#N)c1ccc(C)c(C(F)(F)F)c1-c1nccc2c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC)nc3n(C)c12.

What is the InChIKey of tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YJCTURVOMNKCHL-NJNWQDHISA-N. The full InChI is InChI=1S/C33H36F3N9O3/c1-17-8-11-20(22(14-37)42-38-5)23(25(17)33(34,35)36)26-27-21(12-13-39-26)24-28(43(27)6)40-30(47-7)41-29(24)44-15-18-9-10-19(16-44)45(18)31(46)48-32(2,3)4/h8,11-13,18-19,38H,9-10,15-16H2,1-7H3/b42-22-.

What are the key properties of tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 663.71 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[10-[6-[(E)-C-cyano-N-(methylamino)carbonimidoyl]-3-methyl-2-(trifluoromethyl)phenyl]-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172588079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).