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;bis(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-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)

C146H113Br2N25O5 — CID 161156930

IUPACN-(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;bis(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-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)
SMILESCC1(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(Cc3ccc(Br)cc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12
InChIInChI=1S/2C31H23N5O.2C28H22BrN5O.C28H23N5O/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*1-27(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;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*2-12,14,23H,13,15H2,1H3,(H2,32,33,34,35);2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34)
InChIKeyUPKKQXPFQDEJKM-UHFFFAOYSA-N
MW2457.49 g/mol
LogP27.48
Rot. Bonds18

About 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;bis(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-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)

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;bis(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-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 161156930) has the molecular formula C146H113Br2N25O5 and a molecular weight of 2457.49 g/mol. Its IUPAC name is 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;bis(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-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 NameN-(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;bis(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-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 CID161156930
Molecular FormulaC146H113Br2N25O5
Molecular Weight2457.49 g/mol
Exact Mass2453.77
IUPAC NameN-(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;bis(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-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)
SMILESCC1(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(Cc3ccc(Br)cc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12
InChIInChI=1S/2C31H23N5O.2C28H22BrN5O.C28H23N5O/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*1-27(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;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*2-12,14,23H,13,15H2,1H3,(H2,32,33,34,35);2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34)
InChIKeyUPKKQXPFQDEJKM-UHFFFAOYSA-N
XLogP27.48
TPSA472.30 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002457.49
LogP ≤ 527.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 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;bis(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-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;bis(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-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 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;bis(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-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 161156930) is 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;bis(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-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 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;bis(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-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 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;bis(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-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(Cc3ccc(Br)cc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.
What is the InChIKey of 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;bis(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-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 UPKKQXPFQDEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H23N5O.2C28H22BrN5O.C28H23N5O/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*1-27(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;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*2-12,14,23H,13,15H2,1H3,(H2,32,33,34,35);2-13,15,23H,14,16H2,1H3,(H2,31,32,33,34).
What are the key properties of 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;bis(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-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)?
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;bis(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-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 2457.49 g/mol, XLogP of 27.48, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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;bis(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-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 161156930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).