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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride

C102H130BrClN22O17 — CID 158177906

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride (PubChem CID 158177906) has the molecular formula C102H130BrClN22O17 and a molecular weight of 2051.66 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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride.

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride
• PubChem CID: 158177906
• Molecular Formula: C102H130BrClN22O17
• Molecular Weight: 2051.66 g/mol
• Exact Mass: 2048.89
• 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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride
• SMILES: COCCOc1ccc(Br)cc1.COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)C[C@@H]2C)cc1.COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.COCCOc1ccc(N2CCNC[C@@H]2C)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C32H33N9O4.C19H30N2O4.C18H13N7O3.C14H22N2O2.C10H20N2O2.C9H11BrO2.ClH/c1-21-20-38(14-15-39(21)23-10-12-24(13-11-23)44-18-17-43-2)31(42)27(22-7-4-3-5-8-22)40-30-25(19-34-40)29-35-28(26-9-6-16-45-26)37-41(29)32(33)36-30;1-15-14-20(18(22)25-19(2,3)4)10-11-21(15)16-6-8-17(9-7-16)24-13-12-23-5;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;1-12-11-15-7-8-16(12)13-3-5-14(6-4-13)18-10-9-17-2;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-11-6-7-12-9-4-2-8(10)3-5-9;/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,33,36);6-9,15H,10-14H2,1-5H3;1-9,13H,(H2,19,22)(H,26,27);3-6,12,15H,7-11H2,1-2H3;8,11H,5-7H2,1-4H3;2-5H,6-7H2,1H3;1H/t21-,27?;15-;;12-;8-;;/m00.00../s1
• InChIKey: OQSZKYDNWPCRNW-TVQMVHCQSA-N
• XLogP: 14.44
• TPSA: 424.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.66
LogP ≤ 5	14.44
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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride?

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride (CID 158177906) 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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride.

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride?

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride is COCCOc1ccc(Br)cc1.COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)C[C@@H]2C)cc1.COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.COCCOc1ccc(N2CCNC[C@@H]2C)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl.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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride?

The InChIKey is OQSZKYDNWPCRNW-TVQMVHCQSA-N. The full InChI is InChI=1S/C32H33N9O4.C19H30N2O4.C18H13N7O3.C14H22N2O2.C10H20N2O2.C9H11BrO2.ClH/c1-21-20-38(14-15-39(21)23-10-12-24(13-11-23)44-18-17-43-2)31(42)27(22-7-4-3-5-8-22)40-30-25(19-34-40)29-35-28(26-9-6-16-45-26)37-41(29)32(33)36-30;1-15-14-20(18(22)25-19(2,3)4)10-11-21(15)16-6-8-17(9-7-16)24-13-12-23-5;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;1-12-11-15-7-8-16(12)13-3-5-14(6-4-13)18-10-9-17-2;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-11-6-7-12-9-4-2-8(10)3-5-9;/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,33,36);6-9,15H,10-14H2,1-5H3;1-9,13H,(H2,19,22)(H,26,27);3-6,12,15H,7-11H2,1-2H3;8,11H,5-7H2,1-4H3;2-5H,6-7H2,1H3;1H/t21-,27?;15-;;12-;8-;;/m00.00../s1.

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride?

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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride has a molecular weight of 2051.66 g/mol, XLogP of 14.44, 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-[(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazin-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 (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 158177906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).