About 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine
5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine (PubChem CID 159086369) has the molecular formula C115H119Cl3N36
and a molecular weight of 2111.83 g/mol. Its IUPAC name is 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine.
Frequently Asked Questions
What is the IUPAC name of 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine?
The IUPAC name of 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine (CID 159086369) is 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine.
What is the SMILES notation for 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine?
The canonical SMILES for 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine is CN1CCCN(c2nc3cc(Cl)cnc3n3c2nc2ccccc23)CC1.C[C@@H]1CN(c2nc3cc(Cl)cnc3n3c2nc2ccccc23)C[C@H](C)N1.C[C@@H]1CN(c2nc3cncnc3n3c2nc2ccccc23)C[C@H](C)N1.Cc1ccc2nc(N3C[C@@H](C)N[C@@H](C)C3)c3nc4ccccc4n3c2n1.Clc1cnc2c(c1)nc(CCCN1CCCC1)c1nc3ccccc3n12.c1ccc2c(c1)nc1c(CCCN3CCCC3)nc3cncnc3n12.
What is the InChIKey of 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine?
The InChIKey is KBMLNYLOOOSRKC-NNALDIKMSA-N. The full InChI is InChI=1S/C20H20ClN5.C20H22N6.2C19H19ClN6.C19H20N6.C18H19N7/c21-14-12-17-19(22-13-14)26-18-8-2-1-6-15(18)24-20(26)16(23-17)7-5-11-25-9-3-4-10-25;1-12-8-9-16-18(22-12)26-17-7-5-4-6-15(17)23-20(26)19(24-16)25-10-13(2)21-14(3)11-25;1-11-9-25(10-12(2)22-11)18-19-23-14-5-3-4-6-16(14)26(19)17-15(24-18)7-13(20)8-21-17;1-24-7-4-8-25(10-9-24)18-19-22-14-5-2-3-6-16(14)26(19)17-15(23-18)11-13(20)12-21-17;1-2-8-17-14(6-1)23-19-15(7-5-11-24-9-3-4-10-24)22-16-12-20-13-21-18(16)25(17)19;1-11-8-24(9-12(2)21-11)17-18-22-13-5-3-4-6-15(13)25(18)16-14(23-17)7-19-10-20-16/h1-2,6,8,12-13H,3-5,7,9-11H2;4-9,13-14,21H,10-11H2,1-3H3;3-8,11-12,22H,9-10H2,1-2H3;2-3,5-6,11-12H,4,7-10H2,1H3;1-2,6,8,12-13H,3-5,7,9-11H2;3-7,10-12,21H,8-9H2,1-2H3/t;13-,14+;11-,12+;;;11-,12+.
What are the key properties of 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine?
5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine has a molecular weight of 2111.83 g/mol, XLogP of 18.40, 12 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;5-chloro-9-(3-pyrrolidin-1-ylpropyl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[2,1-h]pteridine;9-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methyl-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;6-(3-pyrrolidin-1-ylpropyl)benzimidazolo[2,1-h]pteridine is sourced from PubChem (CID 159086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).