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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione

C125H134Br3N31O18 — CID 158819087

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione (PubChem CID 158819087) has the molecular formula C125H134Br3N31O18 and a molecular weight of 2598.36 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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione.

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione
• PubChem CID: 158819087
• Molecular Formula: C125H134Br3N31O18
• Molecular Weight: 2598.36 g/mol
• Exact Mass: 2593.81
• 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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione
• SMILES: BrCCBr.BrCCOc1ccc(N2CCCCC2)cc1.CC(C(=O)O)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CCOC(=O)C(C)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.Nc1nc2[nH]ncc2c2nc(-c3ccco3)nn12.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCCCC2)cc1.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCNCC2)cc1.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCNCC2)cc1.Oc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C21H22N2O3.2C20H21N3O3.C15H15N7O3.C13H18BrNO.C13H11N7O3.C11H15NO.C10H7N7O.C2H4Br2/c24-20-18-6-2-3-7-19(18)21(25)23(20)14-15-26-17-10-8-16(9-11-17)22-12-4-1-5-13-22;2*24-19-17-3-1-2-4-18(17)20(25)23(19)13-14-26-16-7-5-15(6-8-16)22-11-9-21-10-12-22;1-3-24-14(23)8(2)21-13-9(7-17-21)12-18-11(10-5-4-6-25-10)20-22(12)15(16)19-13;14-8-11-16-13-6-4-12(5-7-13)15-9-2-1-3-10-15;1-6(12(21)22)19-11-7(5-15-19)10-16-9(8-3-2-4-23-8)18-20(10)13(14)17-11;13-11-6-4-10(5-7-11)12-8-2-1-3-9-12;11-10-14-7-5(4-12-15-7)9-13-8(16-17(9)10)6-2-1-3-18-6;3-1-2-4/h2-3,6-11H,1,4-5,12-15H2;2*1-8,21H,9-14H2;4-8H,3H2,1-2H3,(H2,16,19);4-7H,1-3,8-11H2;2-6H,1H3,(H2,14,17)(H,21,22);4-7,13H,1-3,8-9H2;1-4H,(H3,11,12,14,15);1-2H2
• InChIKey: IVQFUMUIIGJGJO-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 584.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2598.36
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione?

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione (CID 158819087) 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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione.

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione?

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione is BrCCBr.BrCCOc1ccc(N2CCCCC2)cc1.CC(C(=O)O)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CCOC(=O)C(C)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.Nc1nc2[nH]ncc2c2nc(-c3ccco3)nn12.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCCCC2)cc1.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCNCC2)cc1.O=C1c2ccccc2C(=O)N1CCOc1ccc(N2CCNCC2)cc1.Oc1ccc(N2CCCCC2)cc1.

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione?

The InChIKey is IVQFUMUIIGJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.2C20H21N3O3.C15H15N7O3.C13H18BrNO.C13H11N7O3.C11H15NO.C10H7N7O.C2H4Br2/c24-20-18-6-2-3-7-19(18)21(25)23(20)14-15-26-17-10-8-16(9-11-17)22-12-4-1-5-13-22;2*24-19-17-3-1-2-4-18(17)20(25)23(19)13-14-26-16-7-5-15(6-8-16)22-11-9-21-10-12-22;1-3-24-14(23)8(2)21-13-9(7-17-21)12-18-11(10-5-4-6-25-10)20-22(12)15(16)19-13;14-8-11-16-13-6-4-12(5-7-13)15-9-2-1-3-10-15;1-6(12(21)22)19-11-7(5-15-19)10-16-9(8-3-2-4-23-8)18-20(10)13(14)17-11;13-11-6-4-10(5-7-11)12-8-2-1-3-9-12;11-10-14-7-5(4-12-15-7)9-13-8(16-17(9)10)6-2-1-3-18-6;3-1-2-4/h2-3,6-11H,1,4-5,12-15H2;2*1-8,21H,9-14H2;4-8H,3H2,1-2H3,(H2,16,19);4-7H,1-3,8-11H2;2-6H,1H3,(H2,14,17)(H,21,22);4-7,13H,1-3,8-9H2;1-4H,(H3,11,12,14,15);1-2H2.

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione?

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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 2598.36 g/mol, XLogP of 17.75, 29 rotatable bonds, 8 hydrogen bond donors, and 44 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]propanoic acid;1-[4-(2-bromoethoxy)phenyl]piperidine;1,2-dibromoethane;ethyl 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]propanoate;4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;bis(2-[2-(4-piperazin-1-ylphenoxy)ethyl]isoindole-1,3-dione);4-piperidin-1-ylphenol;2-[2-(4-piperidin-1-ylphenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 158819087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).