N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C204H178ClF6N29O13S7 — CID 161460181

IUPACN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(NNc3ccccc3)=NC1c1ccccc12.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1.CCOC(=O)NNC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CN1C(=O)C2CC(C)(C(=O)Nc3nc(-c4ccc(F)c5ccccc45)cs3)C1c1ccccc12.CN1C(=O)C2CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C1c1ccccc12.CSC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1
InChIInChI=1S/C33H32ClN5O3S.C32H26FN5OS.C29H26FN5O3S.C29H27FN4OS.C27H23FN4O2.C27H22FN3O2S.C27H22FN3OS2/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21;1-32(30(39)36-31-34-27(18-40-31)23-15-16-26(33)22-13-7-5-11-20(22)23)17-25-21-12-6-8-14-24(21)28(32)35-29(25)38-37-19-9-3-2-4-10-19;1-3-38-28(37)35-34-25-21-14-29(2,24(32-25)20-11-7-5-9-17(20)21)26(36)33-27-31-23(15-39-27)19-12-13-22(30)18-10-6-4-8-16(18)19;1-3-14-31-26-22-15-29(2,25(33-26)21-11-7-5-9-18(21)22)27(35)34-28-32-24(16-36-28)20-12-13-23(30)19-10-6-4-8-17(19)20;1-27(13-20-16-8-4-6-10-19(16)23(27)32(2)24(20)33)25(34)31-26-29-14-22(30-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)31(2)24(20)32)25(33)30-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)30-24(20)33-2)25(32)31-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18/h5-13,15-16,18,24,28H,4,14,17H2,1-3H3,(H,35,38)(H,36,40)(H,37,39,41);2-16,18,25,28,37H,17H2,1H3,(H,35,38)(H,34,36,39);4-13,15,21,24H,3,14H2,1-2H3,(H,32,34)(H,35,37)(H,31,33,36);4-13,16,22,25H,3,14-15H2,1-2H3,(H,31,33)(H,32,34,35);3-12,14,20,23H,13H2,1-2H3,(H2,29,30,31,34);3-12,14,20,23H,13H2,1-2H3,(H,29,30,33);3-12,14,20,23H,13H2,1-2H3,(H,29,31,32)
InChIKeyWBRRIHZVCCBPPB-UHFFFAOYSA-N
MW3617.77 g/mol
LogP45.05
Rot. Bonds31

About N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 161460181) has the molecular formula C204H178ClF6N29O13S7 and a molecular weight of 3617.77 g/mol. Its IUPAC name is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID161460181
Molecular FormulaC204H178ClF6N29O13S7
Molecular Weight3617.77 g/mol
Exact Mass3614.18
IUPAC NameN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(NNc3ccccc3)=NC1c1ccccc12.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1.CCOC(=O)NNC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CN1C(=O)C2CC(C)(C(=O)Nc3nc(-c4ccc(F)c5ccccc45)cs3)C1c1ccccc12.CN1C(=O)C2CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C1c1ccccc12.CSC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1
InChIInChI=1S/C33H32ClN5O3S.C32H26FN5OS.C29H26FN5O3S.C29H27FN4OS.C27H23FN4O2.C27H22FN3O2S.C27H22FN3OS2/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21;1-32(30(39)36-31-34-27(18-40-31)23-15-16-26(33)22-13-7-5-11-20(22)23)17-25-21-12-6-8-14-24(21)28(32)35-29(25)38-37-19-9-3-2-4-10-19;1-3-38-28(37)35-34-25-21-14-29(2,24(32-25)20-11-7-5-9-17(20)21)26(36)33-27-31-23(15-39-27)19-12-13-22(30)18-10-6-4-8-16(18)19;1-3-14-31-26-22-15-29(2,25(33-26)21-11-7-5-9-18(21)22)27(35)34-28-32-24(16-36-28)20-12-13-23(30)19-10-6-4-8-17(19)20;1-27(13-20-16-8-4-6-10-19(16)23(27)32(2)24(20)33)25(34)31-26-29-14-22(30-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)31(2)24(20)32)25(33)30-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)30-24(20)33-2)25(32)31-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18/h5-13,15-16,18,24,28H,4,14,17H2,1-3H3,(H,35,38)(H,36,40)(H,37,39,41);2-16,18,25,28,37H,17H2,1H3,(H,35,38)(H,34,36,39);4-13,15,21,24H,3,14H2,1-2H3,(H,32,34)(H,35,37)(H,31,33,36);4-13,16,22,25H,3,14-15H2,1-2H3,(H,31,33)(H,32,34,35);3-12,14,20,23H,13H2,1-2H3,(H2,29,30,31,34);3-12,14,20,23H,13H2,1-2H3,(H,29,30,33);3-12,14,20,23H,13H2,1-2H3,(H,29,31,32)
InChIKeyWBRRIHZVCCBPPB-UHFFFAOYSA-N
XLogP45.05
TPSA548.95 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003617.77
LogP ≤ 545.05
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 161460181) is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(NNc3ccccc3)=NC1c1ccccc12.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CCC/N=C1/NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1.CCOC(=O)NNC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.CN1C(=O)C2CC(C)(C(=O)Nc3nc(-c4ccc(F)c5ccccc45)cs3)C1c1ccccc12.CN1C(=O)C2CC(C)(C(=O)Nc3ncc(-c4ccc(F)c5ccccc45)[nH]3)C1c1ccccc12.CSC1=NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1.
What is the InChIKey of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is WBRRIHZVCCBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O3S.C32H26FN5OS.C29H26FN5O3S.C29H27FN4OS.C27H23FN4O2.C27H22FN3O2S.C27H22FN3OS2/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21;1-32(30(39)36-31-34-27(18-40-31)23-15-16-26(33)22-13-7-5-11-20(22)23)17-25-21-12-6-8-14-24(21)28(32)35-29(25)38-37-19-9-3-2-4-10-19;1-3-38-28(37)35-34-25-21-14-29(2,24(32-25)20-11-7-5-9-17(20)21)26(36)33-27-31-23(15-39-27)19-12-13-22(30)18-10-6-4-8-16(18)19;1-3-14-31-26-22-15-29(2,25(33-26)21-11-7-5-9-18(21)22)27(35)34-28-32-24(16-36-28)20-12-13-23(30)19-10-6-4-8-17(19)20;1-27(13-20-16-8-4-6-10-19(16)23(27)32(2)24(20)33)25(34)31-26-29-14-22(30-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)31(2)24(20)32)25(33)30-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18;1-27(13-20-16-8-4-6-10-19(16)23(27)30-24(20)33-2)25(32)31-26-29-22(14-34-26)18-11-12-21(28)17-9-5-3-7-15(17)18/h5-13,15-16,18,24,28H,4,14,17H2,1-3H3,(H,35,38)(H,36,40)(H,37,39,41);2-16,18,25,28,37H,17H2,1H3,(H,35,38)(H,34,36,39);4-13,15,21,24H,3,14H2,1-2H3,(H,32,34)(H,35,37)(H,31,33,36);4-13,16,22,25H,3,14-15H2,1-2H3,(H,31,33)(H,32,34,35);3-12,14,20,23H,13H2,1-2H3,(H2,29,30,31,34);3-12,14,20,23H,13H2,1-2H3,(H,29,30,33);3-12,14,20,23H,13H2,1-2H3,(H,29,31,32).
What are the key properties of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 3617.77 g/mol, XLogP of 45.05, 31 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;ethyl N-[[12-[[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]carbamoyl]-12-methyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen-10-yl]amino]carbamate;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-methylsulfanyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-(2-phenylhydrazinyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-12-carboxamide;N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-propylimino-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 161460181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).