[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

C163H145Cl5F7N21O17 — CID 157355981

IUPAC[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ncc1F.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ccn1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccnc-2c1.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)N1CCCC1)N2.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)O)C2
InChIInChI=1S/C36H36ClN7O2.C33H30ClN5O3.C32H27ClF3N3O4.2C31H26ClF2N3O4/c1-24-11-14-32-30(19-24)26-8-6-7-25(20-26)29(9-2-3-10-33(39-32)36(45)42-17-4-5-18-42)35-15-12-27(22-44(35)46)31-21-28(37)13-16-34(31)43-23-38-40-41-43;1-21-9-10-24-17-25(33(40)41)5-2-3-8-28(22-6-4-7-23(16-22)29(24)15-21)32-13-11-26(19-39(32)42)30-18-27(34)12-14-31(30)38-20-35-36-37-38;1-17-4-3-5-20(28-11-7-19(16-39(28)42)30-24(34)10-9-23(33)31(30)36)22-14-26(37-15-25(22)35)21-8-6-18(13-29(40)43-2)12-27(21)38-32(17)41;1-41-29(39)15-18-6-8-21-19-12-13-35-25(16-19)22(4-2-3-5-28(38)36-26(21)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34;1-41-29(39)15-18-6-8-22-25-16-19(12-13-35-25)21(4-2-3-5-28(38)36-26(22)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34/h6-8,11-16,19-23,29,33,39H,2-5,9-10,17-18H2,1H3;4,6-7,9-16,18-20,25,28H,2-3,5,8,17H2,1H3,(H,40,41);6-12,14-17,20H,3-5,13H2,1-2H3,(H,38,41);6-14,16-17,22H,2-5,15H2,1H3,(H,36,38);6-14,16-17,21H,2-5,15H2,1H3,(H,36,38)
InChIKeyBIBWSGKMDNNDBA-UHFFFAOYSA-N
MW2980.33 g/mol
LogP32.65
Rot. Bonds20

About [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (PubChem CID 157355981) has the molecular formula C163H145Cl5F7N21O17 and a molecular weight of 2980.33 g/mol. Its IUPAC name is [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.

Molecular Properties

Compound Name[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
PubChem CID157355981
Molecular FormulaC163H145Cl5F7N21O17
Molecular Weight2980.33 g/mol
Exact Mass2975.95
IUPAC Name[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ncc1F.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ccn1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccnc-2c1.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)N1CCCC1)N2.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)O)C2
InChIInChI=1S/C36H36ClN7O2.C33H30ClN5O3.C32H27ClF3N3O4.2C31H26ClF2N3O4/c1-24-11-14-32-30(19-24)26-8-6-7-25(20-26)29(9-2-3-10-33(39-32)36(45)42-17-4-5-18-42)35-15-12-27(22-44(35)46)31-21-28(37)13-16-34(31)43-23-38-40-41-43;1-21-9-10-24-17-25(33(40)41)5-2-3-8-28(22-6-4-7-23(16-22)29(24)15-21)32-13-11-26(19-39(32)42)30-18-27(34)12-14-31(30)38-20-35-36-37-38;1-17-4-3-5-20(28-11-7-19(16-39(28)42)30-24(34)10-9-23(33)31(30)36)22-14-26(37-15-25(22)35)21-8-6-18(13-29(40)43-2)12-27(21)38-32(17)41;1-41-29(39)15-18-6-8-21-19-12-13-35-25(16-19)22(4-2-3-5-28(38)36-26(21)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34;1-41-29(39)15-18-6-8-22-25-16-19(12-13-35-25)21(4-2-3-5-28(38)36-26(22)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34/h6-8,11-16,19-23,29,33,39H,2-5,9-10,17-18H2,1H3;4,6-7,9-16,18-20,25,28H,2-3,5,8,17H2,1H3,(H,40,41);6-12,14-17,20H,3-5,13H2,1-2H3,(H,38,41);6-14,16-17,22H,2-5,15H2,1H3,(H,36,38);6-14,16-17,21H,2-5,15H2,1H3,(H,36,38)
InChIKeyBIBWSGKMDNNDBA-UHFFFAOYSA-N
XLogP32.65
TPSA496.41 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms213
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002980.33
LogP ≤ 532.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The IUPAC name of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (CID 157355981) is [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.
What is the SMILES notation for [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The canonical SMILES for [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)C(C)CCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ncc1F.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ccn1.COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccnc-2c1.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)N1CCCC1)N2.Cc1ccc2c(c1)-c1cccc(c1)C(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])CCCCC(C(=O)O)C2.
What is the InChIKey of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The InChIKey is BIBWSGKMDNNDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O2.C33H30ClN5O3.C32H27ClF3N3O4.2C31H26ClF2N3O4/c1-24-11-14-32-30(19-24)26-8-6-7-25(20-26)29(9-2-3-10-33(39-32)36(45)42-17-4-5-18-42)35-15-12-27(22-44(35)46)31-21-28(37)13-16-34(31)43-23-38-40-41-43;1-21-9-10-24-17-25(33(40)41)5-2-3-8-28(22-6-4-7-23(16-22)29(24)15-21)32-13-11-26(19-39(32)42)30-18-27(34)12-14-31(30)38-20-35-36-37-38;1-17-4-3-5-20(28-11-7-19(16-39(28)42)30-24(34)10-9-23(33)31(30)36)22-14-26(37-15-25(22)35)21-8-6-18(13-29(40)43-2)12-27(21)38-32(17)41;1-41-29(39)15-18-6-8-21-19-12-13-35-25(16-19)22(4-2-3-5-28(38)36-26(21)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34;1-41-29(39)15-18-6-8-22-25-16-19(12-13-35-25)21(4-2-3-5-28(38)36-26(22)14-18)27-11-7-20(17-37(27)40)30-24(33)10-9-23(32)31(30)34/h6-8,11-16,19-23,29,33,39H,2-5,9-10,17-18H2,1H3;4,6-7,9-16,18-20,25,28H,2-3,5,8,17H2,1H3,(H,40,41);6-12,14-17,20H,3-5,13H2,1-2H3,(H,38,41);6-14,16-17,22H,2-5,15H2,1H3,(H,36,38);6-14,16-17,21H,2-5,15H2,1H3,(H,36,38).
What are the key properties of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate has a molecular weight of 2980.33 g/mol, XLogP of 32.65, 20 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone;14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-methyltricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is sourced from PubChem (CID 157355981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).