tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

C43H63N7O6 — CID 57292609

About tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (PubChem CID 57292609) has the molecular formula C43H63N7O6 and a molecular weight of 774.02 g/mol. Its IUPAC name is tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
• PubChem CID: 57292609
• Molecular Formula: C43H63N7O6
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.48
• IUPAC Name: tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(Cc2ccc(C(N)(c3ccccn3)c3ccccn3)cc2)CC1
• InChI: InChI=1S/C43H63N7O6/c1-40(2,3)54-37(51)48-26-15-27-50(39(53)56-42(7,8)9)31-30-49(38(52)55-41(4,5)6)25-14-24-47(28-29-48)32-33-18-20-34(21-19-33)43(44,35-16-10-12-22-45-35)36-17-11-13-23-46-36/h10-13,16-23H,14-15,24-32,44H2,1-9H3
• InChIKey: ZGEAQYRNBJZYEV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 143.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?

The IUPAC name of tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (CID 57292609) is tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.

What is the SMILES notation for tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?

The canonical SMILES for tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(Cc2ccc(C(N)(c3ccccn3)c3ccccn3)cc2)CC1.

What is the InChIKey of tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?

The InChIKey is ZGEAQYRNBJZYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N7O6/c1-40(2,3)54-37(51)48-26-15-27-50(39(53)56-42(7,8)9)31-30-49(38(52)55-41(4,5)6)25-14-24-47(28-29-48)32-33-18-20-34(21-19-33)43(44,35-16-10-12-22-45-35)36-17-11-13-23-46-36/h10-13,16-23H,14-15,24-32,44H2,1-9H3.

What are the key properties of tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?

tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate has a molecular weight of 774.02 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is sourced from PubChem (CID 57292609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).