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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide)

C204H162BrN33O9S2 — CID 159162621

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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide) (PubChem CID 159162621) has the molecular formula C204H162BrN33O9S2 and a molecular weight of 3363.80 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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide).

Molecular Properties

• Compound Name: 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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide)
• PubChem CID: 159162621
• Molecular Formula: C204H162BrN33O9S2
• Molecular Weight: 3363.80 g/mol
• Exact Mass: 3360.19
• IUPAC Name: 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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide)
• SMILES: CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3ccccc3C1(C#N)c1ncccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3ccccc3C1(C#N)c1ncccc12.CC1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)[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.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1
• InChI: InChI=1S/2C31H23N5O.2C29H24N4O2S.C28H22BrN5O.2C28H23N5O/c2*1-30(16-24-21-11-4-5-14-25(21)31(30,18-32)27-23(24)13-7-15-33-27)28(37)36-29-34-17-26(35-29)22-12-6-9-19-8-2-3-10-20(19)22;2*1-28(26(34)33-27-32-19(15-36-27)14-18-9-11-20(35-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;1-27(25(35)34-26-32-14-19(33-26)13-17-8-10-18(29)11-9-17)15-28(16-30)22-7-3-2-5-20(22)23(27)21-6-4-12-31-24(21)28;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/h2*2-15,17,24H,16H2,1H3,(H2,34,35,36,37);2*3-13,15,24H,14,16H2,1-2H3,(H,32,33,34);2-12,14,23H,13,15H2,1H3,(H2,32,33,34,35);2*2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34)
• InChIKey: KKRLNFRNKMWFBN-UHFFFAOYSA-N
• XLogP: 37.60
• TPSA: 648.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3363.80
LogP ≤ 5	37.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide) (CID 159162621) 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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide) is CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3ccccc3C1(C#N)c1ncccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3ccccc3C1(C#N)c1ncccc12.CC1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)[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.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.

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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide)?

The InChIKey is KKRLNFRNKMWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H23N5O.2C29H24N4O2S.C28H22BrN5O.2C28H23N5O/c2*1-30(16-24-21-11-4-5-14-25(21)31(30,18-32)27-23(24)13-7-15-33-27)28(37)36-29-34-17-26(35-29)22-12-6-9-19-8-2-3-10-20(19)22;2*1-28(26(34)33-27-32-19(15-36-27)14-18-9-11-20(35-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;1-27(25(35)34-26-32-14-19(33-26)13-17-8-10-18(29)11-9-17)15-28(16-30)22-7-3-2-5-20(22)23(27)21-6-4-12-31-24(21)28;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/h2*2-15,17,24H,16H2,1H3,(H2,34,35,36,37);2*3-13,15,24H,14,16H2,1-2H3,(H,32,33,34);2-12,14,23H,13,15H2,1H3,(H2,32,33,34,35);2*2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34).

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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide) has a molecular weight of 3363.80 g/mol, XLogP of 37.60, 28 rotatable bonds, 12 hydrogen bond donors, and 32 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-[5-[(4-bromophenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-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-15-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-15-carboxamide) is sourced from PubChem (CID 159162621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).