tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate

C20H24N8O3 — CID 155512576

IUPACtert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate
SMILESCn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H24N8O3/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)18-22-15-13(12-25(4)23-15)17-21-16(24-28(17)18)14-6-5-11-30-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyAGFZTZOOZSHFHR-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate (PubChem CID 155512576) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate
PubChem CID155512576
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate
SMILESCn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H24N8O3/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)18-22-15-13(12-25(4)23-15)17-21-16(24-28(17)18)14-6-5-11-30-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyAGFZTZOOZSHFHR-UHFFFAOYSA-N
XLogP2.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate (CID 155512576) is tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate is Cn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate?
The InChIKey is AGFZTZOOZSHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)18-22-15-13(12-25(4)23-15)17-21-16(24-28(17)18)14-6-5-11-30-14/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155512576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).