2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride

C139H135ClN50O3 — CID 157231209

IUPAC2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride
SMILESCN(C)C1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C1.CN1CCC(Nc2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.CNC(=O)c1cc2cnc(N3CCN(C)CC3)nc2n2c1nc1ccccc12.CNC(=O)c1cc2cnc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(NCCN3CCOCC3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCn3ccnc3)nc2n2c1nc1ccccc12.[Cl-]
InChIInChI=1S/C21H23N7O.C20H21N7O.C20H19N7O.2C20H19N7.C19H14N8.C19H20N7.ClH/c1-12-10-27(11-13(2)24-12)21-23-9-14-8-15(20(29)22-3)19-25-16-6-4-5-7-17(16)28(19)18(14)26-21;1-21-19(28)14-11-13-12-22-20(26-9-7-25(2)8-10-26)24-17(13)27-16-6-4-3-5-15(16)23-18(14)27;21-12-14-11-15-13-23-20(22-5-6-26-7-9-28-10-8-26)25-19(15)27-17-4-2-1-3-16(17)24-18(14)27;1-25(2)15-7-8-26(12-15)20-22-11-14-9-13(10-21)18-23-16-5-3-4-6-17(16)27(18)19(14)24-20;1-26-8-6-15(7-9-26)23-20-22-12-14-10-13(11-21)18-24-16-4-2-3-5-17(16)27(18)19(14)25-20;20-10-13-9-14-11-23-19(22-6-8-26-7-5-21-12-26)25-18(14)27-16-4-2-1-3-15(16)24-17(13)27;1-26(2,3)9-8-21-19-22-12-14-10-13(11-20)17-23-15-6-4-5-7-16(15)25(17)18(14)24-19;/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29);3-6,11-12H,7-10H2,1-2H3,(H,21,28);1-4,11,13H,5-10H2,(H,22,23,25);3-6,9,11,15H,7-8,12H2,1-2H3;2-5,10,12,15H,6-9H2,1H3,(H,22,23,25);1-5,7,9,11-12H,6,8H2,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1H/q;;;;;;+1;/p-1/t12-,13+;;;;;;;
InChIKeySYIXIOKJECHWLG-WCRYDIRUSA-M
MW2589.41 g/mol
LogP12.85
Rot. Bonds20

About 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride

2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride (PubChem CID 157231209) has the molecular formula C139H135ClN50O3 and a molecular weight of 2589.41 g/mol. Its IUPAC name is 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride.

Molecular Properties

Compound Name2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride
PubChem CID157231209
Molecular FormulaC139H135ClN50O3
Molecular Weight2589.41 g/mol
Exact Mass2587.16
IUPAC Name2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride
SMILESCN(C)C1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C1.CN1CCC(Nc2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.CNC(=O)c1cc2cnc(N3CCN(C)CC3)nc2n2c1nc1ccccc12.CNC(=O)c1cc2cnc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(NCCN3CCOCC3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCn3ccnc3)nc2n2c1nc1ccccc12.[Cl-]
InChIInChI=1S/C21H23N7O.C20H21N7O.C20H19N7O.2C20H19N7.C19H14N8.C19H20N7.ClH/c1-12-10-27(11-13(2)24-12)21-23-9-14-8-15(20(29)22-3)19-25-16-6-4-5-7-17(16)28(19)18(14)26-21;1-21-19(28)14-11-13-12-22-20(26-9-7-25(2)8-10-26)24-17(13)27-16-6-4-3-5-15(16)23-18(14)27;21-12-14-11-15-13-23-20(22-5-6-26-7-9-28-10-8-26)25-19(15)27-17-4-2-1-3-16(17)24-18(14)27;1-25(2)15-7-8-26(12-15)20-22-11-14-9-13(10-21)18-23-16-5-3-4-6-17(16)27(18)19(14)24-20;1-26-8-6-15(7-9-26)23-20-22-12-14-10-13(11-21)18-24-16-4-2-3-5-17(16)27(18)19(14)25-20;20-10-13-9-14-11-23-19(22-6-8-26-7-5-21-12-26)25-18(14)27-16-4-2-1-3-15(16)24-17(13)27;1-26(2,3)9-8-21-19-22-12-14-10-13(11-20)17-23-15-6-4-5-7-16(15)25(17)18(14)24-19;/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29);3-6,11-12H,7-10H2,1-2H3,(H,21,28);1-4,11,13H,5-10H2,(H,22,23,25);3-6,9,11,15H,7-8,12H2,1-2H3;2-5,10,12,15H,6-9H2,1H3,(H,22,23,25);1-5,7,9,11-12H,6,8H2,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1H/q;;;;;;+1;/p-1/t12-,13+;;;;;;;
InChIKeySYIXIOKJECHWLG-WCRYDIRUSA-M
XLogP12.85
TPSA588.59 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds20
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.41
LogP ≤ 512.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride?
The IUPAC name of 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride (CID 157231209) is 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride.
What is the SMILES notation for 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride?
The canonical SMILES for 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride is CN(C)C1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C1.CN1CCC(Nc2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.CNC(=O)c1cc2cnc(N3CCN(C)CC3)nc2n2c1nc1ccccc12.CNC(=O)c1cc2cnc(N3C[C@@H](C)N[C@@H](C)C3)nc2n2c1nc1ccccc12.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(NCCN3CCOCC3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCn3ccnc3)nc2n2c1nc1ccccc12.[Cl-].
What is the InChIKey of 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride?
The InChIKey is SYIXIOKJECHWLG-WCRYDIRUSA-M. The full InChI is InChI=1S/C21H23N7O.C20H21N7O.C20H19N7O.2C20H19N7.C19H14N8.C19H20N7.ClH/c1-12-10-27(11-13(2)24-12)21-23-9-14-8-15(20(29)22-3)19-25-16-6-4-5-7-17(16)28(19)18(14)26-21;1-21-19(28)14-11-13-12-22-20(26-9-7-25(2)8-10-26)24-17(13)27-16-6-4-3-5-15(16)23-18(14)27;21-12-14-11-15-13-23-20(22-5-6-26-7-9-28-10-8-26)25-19(15)27-17-4-2-1-3-16(17)24-18(14)27;1-25(2)15-7-8-26(12-15)20-22-11-14-9-13(10-21)18-23-16-5-3-4-6-17(16)27(18)19(14)24-20;1-26-8-6-15(7-9-26)23-20-22-12-14-10-13(11-21)18-24-16-4-2-3-5-17(16)27(18)19(14)25-20;20-10-13-9-14-11-23-19(22-6-8-26-7-5-21-12-26)25-18(14)27-16-4-2-1-3-15(16)24-17(13)27;1-26(2,3)9-8-21-19-22-12-14-10-13(11-20)17-23-15-6-4-5-7-16(15)25(17)18(14)24-19;/h4-9,12-13,24H,10-11H2,1-3H3,(H,22,29);3-6,11-12H,7-10H2,1-2H3,(H,21,28);1-4,11,13H,5-10H2,(H,22,23,25);3-6,9,11,15H,7-8,12H2,1-2H3;2-5,10,12,15H,6-9H2,1H3,(H,22,23,25);1-5,7,9,11-12H,6,8H2,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1H/q;;;;;;+1;/p-1/t12-,13+;;;;;;;.
What are the key properties of 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride?
2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride has a molecular weight of 2589.41 g/mol, XLogP of 12.85, 20 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-cyano-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaen-4-yl)amino]ethyl-trimethylazanium;4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-(2-imidazol-1-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide;4-[(1-methylpiperidin-4-yl)amino]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;4-(2-morpholin-4-ylethylamino)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile;chloride is sourced from PubChem (CID 157231209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).