tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate

C26H36N8O3 — CID 77271259

About tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 77271259) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 77271259
• Molecular Formula: C26H36N8O3
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.29
• IUPAC Name: tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CCNc1ncc2c(n1)N1CCCC1CN(c1cncc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)C2=O
• InChI: InChI=1S/C26H36N8O3/c1-5-28-24-29-16-21-22(30-24)33-8-6-7-18(33)17-34(23(21)35)20-13-19(14-27-15-20)31-9-11-32(12-10-31)25(36)37-26(2,3)4/h13-16,18H,5-12,17H2,1-4H3,(H,28,29,30)
• InChIKey: JVGURHIJSUZZKJ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 77271259) is tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate is CCNc1ncc2c(n1)N1CCCC1CN(c1cncc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)C2=O.

What is the InChIKey of tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JVGURHIJSUZZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O3/c1-5-28-24-29-16-21-22(30-24)33-8-6-7-18(33)17-34(23(21)35)20-13-19(14-27-15-20)31-9-11-32(12-10-31)25(36)37-26(2,3)4/h13-16,18H,5-12,17H2,1-4H3,(H,28,29,30).

What are the key properties of tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 508.63 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 77271259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).