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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate

C137H122BrN46O21+ — CID 158575362

IUPAC2-[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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate
SMILESCOC(=O)C(Br)c1ccccc1.COC(=O)C(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.Nc1nc2[nH]ncc2c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.[CH2+]OCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C31H31N9O4.2C19H15N7O3.2C18H13N7O3.C13H19N2O2.C10H7N7O.C9H9BrO2/c1-42-18-19-43-23-11-9-22(10-12-23)37-13-15-38(16-14-37)30(41)26(21-6-3-2-4-7-21)39-29-24(20-33-39)28-34-27(25-8-5-17-44-25)36-40(28)31(32)35-29;1-28-18(27)14(11-6-3-2-4-7-11)25-17-12(10-21-25)16-22-15(13-8-5-9-29-13)24-26(16)19(20)23-17;1-28-18(27)14(11-6-3-2-4-7-11)25-10-12-15(23-25)22-19(20)26-17(12)21-16(24-26)13-8-5-9-29-13;2*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;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;11-10-14-7-5(4-12-15-7)9-13-8(16-17(9)10)6-2-1-3-18-6;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,17,20,26H,13-16,18-19H2,1H3,(H2,32,35);2-10,14H,1H3,(H2,20,23);2-10,14H,1H3,(H2,20,22,23);2*1-9,13H,(H2,19,22)(H,26,27);2-5,14H,1,6-11H2;1-4H,(H3,11,12,14,15);2-6,8H,1H3/q;;;;;+1;;
InChIKeyHSPALSKUQCBMRE-UHFFFAOYSA-N
MW2828.69 g/mol
LogP15.84
Rot. Bonds33

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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate

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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate (PubChem CID 158575362) has the molecular formula C137H122BrN46O21+ and a molecular weight of 2828.69 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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name2-[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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate
PubChem CID158575362
Molecular FormulaC137H122BrN46O21+
Molecular Weight2828.69 g/mol
Exact Mass2825.91
IUPAC Name2-[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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate
SMILESCOC(=O)C(Br)c1ccccc1.COC(=O)C(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.Nc1nc2[nH]ncc2c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.[CH2+]OCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C31H31N9O4.2C19H15N7O3.2C18H13N7O3.C13H19N2O2.C10H7N7O.C9H9BrO2/c1-42-18-19-43-23-11-9-22(10-12-23)37-13-15-38(16-14-37)30(41)26(21-6-3-2-4-7-21)39-29-24(20-33-39)28-34-27(25-8-5-17-44-25)36-40(28)31(32)35-29;1-28-18(27)14(11-6-3-2-4-7-11)25-17-12(10-21-25)16-22-15(13-8-5-9-29-13)24-26(16)19(20)23-17;1-28-18(27)14(11-6-3-2-4-7-11)25-10-12-15(23-25)22-19(20)26-17(12)21-16(24-26)13-8-5-9-29-13;2*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;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;11-10-14-7-5(4-12-15-7)9-13-8(16-17(9)10)6-2-1-3-18-6;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,17,20,26H,13-16,18-19H2,1H3,(H2,32,35);2-10,14H,1H3,(H2,20,23);2-10,14H,1H3,(H2,20,22,23);2*1-9,13H,(H2,19,22)(H,26,27);2-5,14H,1,6-11H2;1-4H,(H3,11,12,14,15);2-6,8H,1H3/q;;;;;+1;;
InChIKeyHSPALSKUQCBMRE-UHFFFAOYSA-N
XLogP15.84
TPSA840.46 Ų
H-Bond Donors10
H-Bond Acceptors63
Rotatable Bonds33
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002828.69
LogP ≤ 515.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate with MolForge

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Related Compounds

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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate?
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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate (CID 158575362) 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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate.
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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate?
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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate is COC(=O)C(Br)c1ccccc1.COC(=O)C(c1ccccc1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.Nc1nc2[nH]ncc2c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.Nc1nc2c(cnn2C(C(=O)O)c2ccccc2)c2nc(-c3ccco3)nn12.[CH2+]OCCOc1ccc(N2CCNCC2)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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate?
The InChIKey is HSPALSKUQCBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O4.2C19H15N7O3.2C18H13N7O3.C13H19N2O2.C10H7N7O.C9H9BrO2/c1-42-18-19-43-23-11-9-22(10-12-23)37-13-15-38(16-14-37)30(41)26(21-6-3-2-4-7-21)39-29-24(20-33-39)28-34-27(25-8-5-17-44-25)36-40(28)31(32)35-29;1-28-18(27)14(11-6-3-2-4-7-11)25-17-12(10-21-25)16-22-15(13-8-5-9-29-13)24-26(16)19(20)23-17;1-28-18(27)14(11-6-3-2-4-7-11)25-10-12-15(23-25)22-19(20)26-17(12)21-16(24-26)13-8-5-9-29-13;2*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;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;11-10-14-7-5(4-12-15-7)9-13-8(16-17(9)10)6-2-1-3-18-6;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,17,20,26H,13-16,18-19H2,1H3,(H2,32,35);2-10,14H,1H3,(H2,20,23);2-10,14H,1H3,(H2,20,22,23);2*1-9,13H,(H2,19,22)(H,26,27);2-5,14H,1,6-11H2;1-4H,(H3,11,12,14,15);2-6,8H,1H3/q;;;;;+1;;.
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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate?
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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate has a molecular weight of 2828.69 g/mol, XLogP of 15.84, 33 rotatable bonds, 10 hydrogen bond donors, and 63 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]piperazin-1-yl]-2-phenylethanone;bis(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);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;1-[4-(2-methoxyethoxy)phenyl]piperazine;methyl 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-phenylacetate;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylacetate;methyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 158575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).