1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide

C152H125N23O8S3 — CID 162133957

About 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide

1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide (PubChem CID 162133957) has the molecular formula C152H125N23O8S3 and a molecular weight of 2498.03 g/mol. Its IUPAC name is 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 Name: 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide
• PubChem CID: 162133957
• Molecular Formula: C152H125N23O8S3
• Molecular Weight: 2498.03 g/mol
• Exact Mass: 2495.92
• IUPAC Name: 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide
• SMILES: CC1(C(=O)Nc2nc(Cc3ccc(-c4ccncc4)cc3)cs2)CC2c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccc(-c4ccncc4)cc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1
• InChI: InChI=1S/C33H26N6O.C32H26N4OS.C29H25N5O2.2C29H24N4O2S/c1-32(19-33(20-34)27-7-3-2-5-25(27)28(32)26-6-4-14-36-29(26)33)30(40)39-31-37-18-24(38-31)17-21-8-10-22(11-9-21)23-12-15-35-16-13-23;1-32(18-27-24-5-2-3-6-25(24)28(32)26-7-4-14-34-29(26)27)30(37)36-31-35-23(19-38-31)17-20-8-10-21(11-9-20)22-12-15-33-16-13-22;1-28(26(35)34-27-32-15-19(33-27)14-18-9-11-20(36-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;2*1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25/h2-16,18,28H,17,19H2,1H3,(H2,37,38,39,40);2-16,19,27-28H,17-18H2,1H3,(H,35,36,37);3-13,15,24H,14,16H2,1-2H3,(H2,32,33,34,35);2*3-13,16,23H,14-15H2,1-2H3,(H,32,33,34)
• InChIKey: ZJAGOOYIBQSRQQ-UHFFFAOYSA-N
• XLogP: 28.17
• TPSA: 454.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2498.03
LogP ≤ 5	28.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide (CID 162133957) is 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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(Cc3ccc(-c4ccncc4)cc3)cs2)CC2c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(Cc3ccc(-c4ccncc4)cc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.

What is the InChIKey of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 ZJAGOOYIBQSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O.C32H26N4OS.C29H25N5O2.2C29H24N4O2S/c1-32(19-33(20-34)27-7-3-2-5-25(27)28(32)26-6-4-14-36-29(26)33)30(40)39-31-37-18-24(38-31)17-21-8-10-22(11-9-21)23-12-15-35-16-13-23;1-32(18-27-24-5-2-3-6-25(24)28(32)26-7-4-14-34-29(26)27)30(37)36-31-35-23(19-38-31)17-20-8-10-21(11-9-20)22-12-15-33-16-13-22;1-28(26(35)34-27-32-15-19(33-27)14-18-9-11-20(36-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;2*1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25/h2-16,18,28H,17,19H2,1H3,(H2,37,38,39,40);2-16,19,27-28H,17-18H2,1H3,(H,35,36,37);3-13,15,24H,14,16H2,1-2H3,(H2,32,33,34,35);2*3-13,16,23H,14-15H2,1-2H3,(H,32,33,34).

What are the key properties of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide?

1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 2498.03 g/mol, XLogP of 28.17, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-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;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);1-cyano-16-methyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;16-methyl-N-[4-[(4-pyridin-4-ylphenyl)methyl]-1,3-thiazol-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 162133957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).