2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine

C112H161BrN22O17 — CID 157339111

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine (PubChem CID 157339111) has the molecular formula C112H161BrN22O17 and a molecular weight of 2167.56 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine
• PubChem CID: 157339111
• Molecular Formula: C112H161BrN22O17
• Molecular Weight: 2167.56 g/mol
• Exact Mass: 2165.16
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine
• SMILES: C.C.C.C.C.C.CC1CNCC(C)N1C(=O)OC(C)(C)C.COCCOc1ccc(Br)cc1.COCCOc1ccc(N2CC(C)N(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)C(C)C2)cc1.COCCOc1ccc(N2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)cc1.COCCOc1ccc(N2CC(C)NC(C)C2)cc1.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C33H35N9O4.C20H32N2O4.C18H13N7O3.C15H24N2O2.C11H22N2O2.C9H11BrO2.6CH4/c1-21-19-39(24-11-13-25(14-12-24)45-17-16-44-3)20-22(2)40(21)32(43)28(23-8-5-4-6-9-23)41-31-26(18-35-41)30-36-29(27-10-7-15-46-27)38-42(30)33(34)37-31;1-15-13-21(14-16(2)22(15)19(23)26-20(3,4)5)17-7-9-18(10-8-17)25-12-11-24-6;19-18-22-16-11(15-21-14(23-25(15)18)12-7-4-8-28-12)9-20-24(16)13(17(26)27)10-5-2-1-3-6-10;1-12-10-17(11-13(2)16-12)14-4-6-15(7-5-14)19-9-8-18-3;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;1-11-6-7-12-9-4-2-8(10)3-5-9;;;;;;/h4-15,18,21-22,28H,16-17,19-20H2,1-3H3,(H2,34,37);7-10,15-16H,11-14H2,1-6H3;1-9,13H,(H2,19,22)(H,26,27);4-7,12-13,16H,8-11H2,1-3H3;8-9,12H,6-7H2,1-5H3;2-5H,6-7H2,1H3;6*1H4
• InChIKey: BGENSCWKERHLNP-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 424.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.56
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine (CID 157339111) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine is C.C.C.C.C.C.CC1CNCC(C)N1C(=O)OC(C)(C)C.COCCOc1ccc(Br)cc1.COCCOc1ccc(N2CC(C)N(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)C(C)C2)cc1.COCCOc1ccc(N2CC(C)N(C(=O)OC(C)(C)C)C(C)C2)cc1.COCCOc1ccc(N2CC(C)NC(C)C2)cc1.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine?

The InChIKey is BGENSCWKERHLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O4.C20H32N2O4.C18H13N7O3.C15H24N2O2.C11H22N2O2.C9H11BrO2.6CH4/c1-21-19-39(24-11-13-25(14-12-24)45-17-16-44-3)20-22(2)40(21)32(43)28(23-8-5-4-6-9-23)41-31-26(18-35-41)30-36-29(27-10-7-15-46-27)38-42(30)33(34)37-31;1-15-13-21(14-16(2)22(15)19(23)26-20(3,4)5)17-7-9-18(10-8-17)25-12-11-24-6;19-18-22-16-11(15-21-14(23-25(15)18)12-7-4-8-28-12)9-20-24(16)13(17(26)27)10-5-2-1-3-6-10;1-12-10-17(11-13(2)16-12)14-4-6-15(7-5-14)19-9-8-18-3;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;1-11-6-7-12-9-4-2-8(10)3-5-9;;;;;;/h4-15,18,21-22,28H,16-17,19-20H2,1-3H3,(H2,34,37);7-10,15-16H,11-14H2,1-6H3;1-9,13H,(H2,19,22)(H,26,27);4-7,12-13,16H,8-11H2,1-3H3;8-9,12H,6-7H2,1-5H3;2-5H,6-7H2,1H3;6*1H4.

What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine has a molecular weight of 2167.56 g/mol, XLogP of 19.39, 27 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazin-1-yl]-2-phenylethanone;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylacetic acid;1-bromo-4-(2-methoxyethoxy)benzene;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[4-(2-methoxyethoxy)phenyl]-2,6-dimethylpiperazine-1-carboxylate;methane;1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 157339111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).