tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate

C47H47F3N6O5 — CID 70912674

About tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate (PubChem CID 70912674) has the molecular formula C47H47F3N6O5 and a molecular weight of 832.92 g/mol. Its IUPAC name is tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate
• PubChem CID: 70912674
• Molecular Formula: C47H47F3N6O5
• Molecular Weight: 832.92 g/mol
• Exact Mass: 832.36
• IUPAC Name: tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate
• SMILES: CCOc1nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c2c1c(-c1ccc(OCc3ccccc3)c(C(F)(F)F)c1)nc1c2c(C)nn1Cc1ccc(OC)cc1
• InChI: InChI=1S/C47H47F3N6O5/c1-7-59-44-41-40(35-19-16-33(26-37(35)51-44)54-21-23-55(24-22-54)45(57)61-46(3,4)5)39-29(2)53-56(27-30-13-17-34(58-6)18-14-30)43(39)52-42(41)32-15-20-38(36(25-32)47(48,49)50)60-28-31-11-9-8-10-12-31/h8-20,25-26H,7,21-24,27-28H2,1-6H3
• InChIKey: OAWPPPPIWGNQSF-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 104.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.92
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate (CID 70912674) is tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate is CCOc1nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c2c1c(-c1ccc(OCc3ccccc3)c(C(F)(F)F)c1)nc1c2c(C)nn1Cc1ccc(OC)cc1.

What is the InChIKey of tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate?

The InChIKey is OAWPPPPIWGNQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N6O5/c1-7-59-44-41-40(35-19-16-33(26-37(35)51-44)54-21-23-55(24-22-54)45(57)61-46(3,4)5)39-29(2)53-56(27-30-13-17-34(58-6)18-14-30)43(39)52-42(41)32-15-20-38(36(25-32)47(48,49)50)60-28-31-11-9-8-10-12-31/h8-20,25-26H,7,21-24,27-28H2,1-6H3.

What are the key properties of tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate has a molecular weight of 832.92 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-ethoxy-14-[(4-methoxyphenyl)methyl]-16-methyl-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12,15-octaen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70912674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).