bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide

C175H135N31O6S — CID 158403219

IUPACbis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide
SMILESCC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12
InChIInChI=1S/C31H23N5O.2C30H22N6O.2C28H23N5O.C28H22N4OS/c1-30(17-31(18-32)24-14-5-4-11-22(24)26(30)23-13-7-15-33-27(23)31)28(37)36-29-34-16-25(35-29)21-12-6-9-19-8-2-3-10-20(19)21;2*1-29(16-30(17-31)23-10-3-2-7-21(23)25(29)22-9-5-12-33-26(22)30)27(37)36-28-34-15-24(35-28)20-8-4-6-18-14-32-13-11-19(18)20;2*1-27(25(34)33-26-31-15-19(32-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28;1-27(25(33)32-26-31-19(15-34-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28/h2-16,26H,17H2,1H3,(H2,34,35,36,37);2*2-15,25H,16H2,1H3,(H2,34,35,36,37);2*2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34);2-13,15,23H,14,16H2,1H3,(H,31,32,33)
InChIKeyGYIYPIDQQFPNPC-UHFFFAOYSA-N
MW2800.28 g/mol
LogP31.41
Rot. Bonds21

About bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide

bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide (PubChem CID 158403219) has the molecular formula C175H135N31O6S and a molecular weight of 2800.28 g/mol. Its IUPAC name is bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide.

Molecular Properties

Compound Namebis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide
PubChem CID158403219
Molecular FormulaC175H135N31O6S
Molecular Weight2800.28 g/mol
Exact Mass2798.09
IUPAC Namebis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide
SMILESCC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12
InChIInChI=1S/C31H23N5O.2C30H22N6O.2C28H23N5O.C28H22N4OS/c1-30(17-31(18-32)24-14-5-4-11-22(24)26(30)23-13-7-15-33-27(23)31)28(37)36-29-34-16-25(35-29)21-12-6-9-19-8-2-3-10-20(19)21;2*1-29(16-30(17-31)23-10-3-2-7-21(23)25(29)22-9-5-12-33-26(22)30)27(37)36-28-34-15-24(35-28)20-8-4-6-18-14-32-13-11-19(18)20;2*1-27(25(34)33-26-31-15-19(32-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28;1-27(25(33)32-26-31-19(15-34-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28/h2-16,26H,17H2,1H3,(H2,34,35,36,37);2*2-15,25H,16H2,1H3,(H2,34,35,36,37);2*2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34);2-13,15,23H,14,16H2,1H3,(H,31,32,33)
InChIKeyGYIYPIDQQFPNPC-UHFFFAOYSA-N
XLogP31.41
TPSA576.75 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002800.28
LogP ≤ 531.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Analyze bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide?
The IUPAC name of bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide (CID 158403219) is bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide.
What is the SMILES notation for bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide?
The canonical SMILES for bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide is CC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.
What is the InChIKey of bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide?
The InChIKey is GYIYPIDQQFPNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O.2C30H22N6O.2C28H23N5O.C28H22N4OS/c1-30(17-31(18-32)24-14-5-4-11-22(24)26(30)23-13-7-15-33-27(23)31)28(37)36-29-34-16-25(35-29)21-12-6-9-19-8-2-3-10-20(19)21;2*1-29(16-30(17-31)23-10-3-2-7-21(23)25(29)22-9-5-12-33-26(22)30)27(37)36-28-34-15-24(35-28)20-8-4-6-18-14-32-13-11-19(18)20;2*1-27(25(34)33-26-31-15-19(32-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28;1-27(25(33)32-26-31-19(15-34-26)14-18-8-3-2-4-9-18)16-28(17-29)22-12-6-5-10-20(22)23(27)21-11-7-13-30-24(21)28/h2-16,26H,17H2,1H3,(H2,34,35,36,37);2*2-15,25H,16H2,1H3,(H2,34,35,36,37);2*2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34);2-13,15,23H,14,16H2,1H3,(H,31,32,33).
What are the key properties of bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide?
bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide has a molecular weight of 2800.28 g/mol, XLogP of 31.41, 21 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(5-benzyl-1H-imidazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);N-(4-benzyl-1,3-thiazol-2-yl)-1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide);1-cyano-16-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide is sourced from PubChem (CID 158403219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).