N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide

C105H86BrN19O7S2 — CID 157265156

IUPACN-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2nc(Br)c(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3cnccc3C1c1cnccc12.CCOC(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1.CN(C)C(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1
InChIInChI=1S/C29H23N5O.C28H22BrN5O.C24H21N5O2S.C24H20N4O3S/c1-29(13-22-19-9-11-31-15-24(19)26(29)21-10-12-30-14-23(21)22)27(35)34-28-32-16-25(33-28)20-8-4-6-17-5-2-3-7-18(17)20;1-27(25(35)34-26-32-21(24(29)33-26)14-17-8-3-2-4-9-17)15-28(16-30)20-12-6-5-10-18(20)22(27)19-11-7-13-31-23(19)28;1-23(21(31)28-22-27-17(11-32-22)20(30)29(2)3)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24;1-3-31-20(29)17-11-32-22(27-17)28-21(30)23(2)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24/h2-12,14-16,22,26H,13H2,1H3,(H2,32,33,34,35);2-13,22H,14-15H2,1H3,(H2,32,33,34,35);4-11,18H,12H2,1-3H3,(H,27,28,31);4-11,18H,3,12H2,1-2H3,(H,27,28,30)
InChIKeyAXXHSHZWZFBLBB-UHFFFAOYSA-N
MW1870.01 g/mol
LogP18.67
Rot. Bonds14

About N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide

N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide (PubChem CID 157265156) has the molecular formula C105H86BrN19O7S2 and a molecular weight of 1870.01 g/mol. Its IUPAC name is N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide
PubChem CID157265156
Molecular FormulaC105H86BrN19O7S2
Molecular Weight1870.01 g/mol
Exact Mass1867.56
IUPAC NameN-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2nc(Br)c(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3cnccc3C1c1cnccc12.CCOC(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1.CN(C)C(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1
InChIInChI=1S/C29H23N5O.C28H22BrN5O.C24H21N5O2S.C24H20N4O3S/c1-29(13-22-19-9-11-31-15-24(19)26(29)21-10-12-30-14-23(21)22)27(35)34-28-32-16-25(33-28)20-8-4-6-17-5-2-3-7-18(17)20;1-27(25(35)34-26-32-21(24(29)33-26)14-17-8-3-2-4-9-17)15-28(16-30)20-12-6-5-10-18(20)22(27)19-11-7-13-31-23(19)28;1-23(21(31)28-22-27-17(11-32-22)20(30)29(2)3)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24;1-3-31-20(29)17-11-32-22(27-17)28-21(30)23(2)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24/h2-12,14-16,22,26H,13H2,1H3,(H2,32,33,34,35);2-13,22H,14-15H2,1H3,(H2,32,33,34,35);4-11,18H,12H2,1-3H3,(H,27,28,31);4-11,18H,3,12H2,1-2H3,(H,27,28,30)
InChIKeyAXXHSHZWZFBLBB-UHFFFAOYSA-N
XLogP18.67
TPSA381.97 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001870.01
LogP ≤ 518.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide?
The IUPAC name of N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide (CID 157265156) is N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide.
What is the SMILES notation for N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide?
The canonical SMILES for N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(Br)c(Cc3ccccc3)[nH]2)CC2(C#N)c3ccccc3C1c1cccnc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2c3cnccc3C1c1cnccc12.CCOC(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1.CN(C)C(=O)c1csc(NC(=O)C2(C)CC3(C#N)c4ccccc4C2c2cccnc23)n1.
What is the InChIKey of N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide?
The InChIKey is AXXHSHZWZFBLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O.C28H22BrN5O.C24H21N5O2S.C24H20N4O3S/c1-29(13-22-19-9-11-31-15-24(19)26(29)21-10-12-30-14-23(21)22)27(35)34-28-32-16-25(33-28)20-8-4-6-17-5-2-3-7-18(17)20;1-27(25(35)34-26-32-21(24(29)33-26)14-17-8-3-2-4-9-17)15-28(16-30)20-12-6-5-10-18(20)22(27)19-11-7-13-31-23(19)28;1-23(21(31)28-22-27-17(11-32-22)20(30)29(2)3)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24;1-3-31-20(29)17-11-32-22(27-17)28-21(30)23(2)12-24(13-25)16-9-5-4-7-14(16)18(23)15-8-6-10-26-19(15)24/h2-12,14-16,22,26H,13H2,1H3,(H2,32,33,34,35);2-13,22H,14-15H2,1H3,(H2,32,33,34,35);4-11,18H,12H2,1-3H3,(H,27,28,31);4-11,18H,3,12H2,1-2H3,(H,27,28,30).
What are the key properties of N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide?
N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide has a molecular weight of 1870.01 g/mol, XLogP of 18.67, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-bromo-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;2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide;ethyl 2-[(1-cyano-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carbonyl)amino]-1,3-thiazole-4-carboxylate;15-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-4,11-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxamide is sourced from PubChem (CID 157265156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).