4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride

C150H138ClFN56 — CID 157121849

IUPAC4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride
SMILESCN(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.CN1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.C[C@@H](N)CNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.C[C@@H]1CN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C[C@H](C)N1.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(N3CCC(N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(N3CCC[C@H](N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCN3CC[C@H](F)C3)nc2n2c1nc1ccccc12.[Cl-]
InChIInChI=1S/C20H18FN7.C20H19N7.2C19H17N7.C19H20N7.C18H15N7.C18H17N7.C17H15N7.ClH/c21-15-5-7-27(12-15)8-6-23-20-24-11-14-9-13(10-22)18-25-16-3-1-2-4-17(16)28(18)19(14)26-20;1-12-10-26(11-13(2)23-12)20-22-9-15-7-14(8-21)18-24-16-5-3-4-6-17(16)27(18)19(15)25-20;1-24-6-8-25(9-7-24)19-21-12-14-10-13(11-20)17-22-15-4-2-3-5-16(15)26(17)18(14)23-19;20-9-12-8-13-10-22-19(25-7-3-4-14(21)11-25)24-18(13)26-16-6-2-1-5-15(16)23-17(12)26;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;19-8-11-7-12-9-21-18(24-6-5-13(20)10-24)23-17(12)25-15-4-2-1-3-14(15)22-16(11)25;1-24(2)8-7-20-18-21-11-13-9-12(10-19)16-22-14-5-3-4-6-15(14)25(16)17(13)23-18;1-10(19)8-20-17-21-9-12-6-11(7-18)15-22-13-4-2-3-5-14(13)24(15)16(12)23-17;/h1-4,9,11,15H,5-8,12H2,(H,23,24,26);3-7,9,12-13,23H,10-11H2,1-2H3;2-5,10,12H,6-9H2,1H3;1-2,5-6,8,10,14H,3-4,7,11,21H2;4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1-4,7,9,13H,5-6,10,20H2;3-6,9,11H,7-8H2,1-2H3,(H,20,21,23);2-6,9-10H,8,19H2,1H3,(H,20,21,23);1H/q;;;;+1;;;;/p-1/t15-;12-,13+;;14-;;;;10-;/m0..0...1./s1
InChIKeyAEYBARPJPIFUCB-GPPYFBRWSA-M
MW2779.60 g/mol
LogP15.13
Rot. Bonds19

About 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride

4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride (PubChem CID 157121849) has the molecular formula C150H138ClFN56 and a molecular weight of 2779.60 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride
PubChem CID157121849
Molecular FormulaC150H138ClFN56
Molecular Weight2779.60 g/mol
Exact Mass2777.22
IUPAC Name4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride
SMILESCN(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.CN1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.C[C@@H](N)CNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.C[C@@H]1CN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C[C@H](C)N1.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(N3CCC(N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(N3CCC[C@H](N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCN3CC[C@H](F)C3)nc2n2c1nc1ccccc12.[Cl-]
InChIInChI=1S/C20H18FN7.C20H19N7.2C19H17N7.C19H20N7.C18H15N7.C18H17N7.C17H15N7.ClH/c21-15-5-7-27(12-15)8-6-23-20-24-11-14-9-13(10-22)18-25-16-3-1-2-4-17(16)28(18)19(14)26-20;1-12-10-26(11-13(2)23-12)20-22-9-15-7-14(8-21)18-24-16-5-3-4-6-17(16)27(18)19(15)25-20;1-24-6-8-25(9-7-24)19-21-12-14-10-13(11-20)17-22-15-4-2-3-5-16(15)26(17)18(14)23-19;20-9-12-8-13-10-22-19(25-7-3-4-14(21)11-25)24-18(13)26-16-6-2-1-5-15(16)23-17(12)26;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;19-8-11-7-12-9-21-18(24-6-5-13(20)10-24)23-17(12)25-15-4-2-1-3-14(15)22-16(11)25;1-24(2)8-7-20-18-21-11-13-9-12(10-19)16-22-14-5-3-4-6-15(14)25(16)17(13)23-18;1-10(19)8-20-17-21-9-12-6-11(7-18)15-22-13-4-2-3-5-14(13)24(15)16(12)23-17;/h1-4,9,11,15H,5-8,12H2,(H,23,24,26);3-7,9,12-13,23H,10-11H2,1-2H3;2-5,10,12H,6-9H2,1H3;1-2,5-6,8,10,14H,3-4,7,11,21H2;4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1-4,7,9,13H,5-6,10,20H2;3-6,9,11H,7-8H2,1-2H3,(H,20,21,23);2-6,9-10H,8,19H2,1H3,(H,20,21,23);1H/q;;;;+1;;;;/p-1/t15-;12-,13+;;14-;;;;10-;/m0..0...1./s1
InChIKeyAEYBARPJPIFUCB-GPPYFBRWSA-M
XLogP15.13
TPSA695.85 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds19
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002779.60
LogP ≤ 515.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride?
The IUPAC name of 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride (CID 157121849) is 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride is CN(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.CN1CCN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.C[C@@H](N)CNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.C[C@@H]1CN(c2ncc3cc(C#N)c4nc5ccccc5n4c3n2)C[C@H](C)N1.C[N+](C)(C)CCNc1ncc2cc(C#N)c3nc4ccccc4n3c2n1.N#Cc1cc2cnc(N3CCC(N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(N3CCC[C@H](N)C3)nc2n2c1nc1ccccc12.N#Cc1cc2cnc(NCCN3CC[C@H](F)C3)nc2n2c1nc1ccccc12.[Cl-].
What is the InChIKey of 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride?
The InChIKey is AEYBARPJPIFUCB-GPPYFBRWSA-M. The full InChI is InChI=1S/C20H18FN7.C20H19N7.2C19H17N7.C19H20N7.C18H15N7.C18H17N7.C17H15N7.ClH/c21-15-5-7-27(12-15)8-6-23-20-24-11-14-9-13(10-22)18-25-16-3-1-2-4-17(16)28(18)19(14)26-20;1-12-10-26(11-13(2)23-12)20-22-9-15-7-14(8-21)18-24-16-5-3-4-6-17(16)27(18)19(15)25-20;1-24-6-8-25(9-7-24)19-21-12-14-10-13(11-20)17-22-15-4-2-3-5-16(15)26(17)18(14)23-19;20-9-12-8-13-10-22-19(25-7-3-4-14(21)11-25)24-18(13)26-16-6-2-1-5-15(16)23-17(12)26;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;19-8-11-7-12-9-21-18(24-6-5-13(20)10-24)23-17(12)25-15-4-2-1-3-14(15)22-16(11)25;1-24(2)8-7-20-18-21-11-13-9-12(10-19)16-22-14-5-3-4-6-15(14)25(16)17(13)23-18;1-10(19)8-20-17-21-9-12-6-11(7-18)15-22-13-4-2-3-5-14(13)24(15)16(12)23-17;/h1-4,9,11,15H,5-8,12H2,(H,23,24,26);3-7,9,12-13,23H,10-11H2,1-2H3;2-5,10,12H,6-9H2,1H3;1-2,5-6,8,10,14H,3-4,7,11,21H2;4-7,10,12H,8-9H2,1-3H3,(H,21,22,24);1-4,7,9,13H,5-6,10,20H2;3-6,9,11H,7-8H2,1-2H3,(H,20,21,23);2-6,9-10H,8,19H2,1H3,(H,20,21,23);1H/q;;;;+1;;;;/p-1/t15-;12-,13+;;14-;;;;10-;/m0..0...1./s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride?
4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride has a molecular weight of 2779.60 g/mol, XLogP of 15.13, 19 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-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-[[(2R)-2-aminopropyl]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-(3-aminopyrrolidin-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;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-[2-(dimethylamino)ethylamino]-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]-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-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-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-(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-carbonitrile;chloride is sourced from PubChem (CID 157121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).