(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C109H116N36O12 — CID 164975457

IUPAC(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCC[C@@H]1CN2C[C@@H]1Oc1cccc(c1)Nc1cc(NC)n3ncc(c3n1)C2=O.CNc1cc2nc3c(cnn13)C(=O)N1CC[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N1C[C@@H](O)[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCCc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1CN2
InChIInChI=1S/C20H22N6O2.C18H18N6O3.C18H18N6O2.C18H20N6O2.C18H20N6O.C17H18N6O2/c1-3-12-10-25-11-16(12)28-14-6-4-5-13(7-14)23-17-8-18(21-2)26-19(24-17)15(9-22-26)20(25)27;1-19-16-6-15-21-10-3-2-4-11(5-10)27-14-9-23(8-13(14)25)18(26)12-7-20-24(16)17(12)22-15;1-19-16-8-15-21-11-3-2-4-12(7-11)26-13-5-6-23(10-13)18(25)14-9-20-24(16)17(14)22-15;1-19-16-9-15-21-10-12-5-2-3-6-14(12)26-8-4-7-20-18(25)13-11-22-24(16)17(13)23-15;1-19-16-9-15-21-10-13-6-3-2-5-12(13)7-4-8-20-18(25)14-11-22-24(16)17(14)23-15;1-18-15-8-14-20-9-11-4-2-3-5-13(11)25-7-6-19-17(24)12-10-21-23(15)16(12)22-14/h4-9,12,16,21H,3,10-11H2,1-2H3,(H,23,24);2-7,13-14,19,25H,8-9H2,1H3,(H,21,22);2-4,7-9,13,19H,5-6,10H2,1H3,(H,21,22);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-5,8,10,18H,6-7,9H2,1H3,(H,19,24)(H,20,22)/t12-,16+;13-,14+;13-;;;/m111.../s1
InChIKeyDSDUSBRHFTWHPS-YDSJPQLJSA-N
MW2122.37 g/mol
LogP11.43
Rot. Bonds7

About (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 164975457) has the molecular formula C109H116N36O12 and a molecular weight of 2122.37 g/mol. Its IUPAC name is (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID164975457
Molecular FormulaC109H116N36O12
Molecular Weight2122.37 g/mol
Exact Mass2120.96
IUPAC Name(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCC[C@@H]1CN2C[C@@H]1Oc1cccc(c1)Nc1cc(NC)n3ncc(c3n1)C2=O.CNc1cc2nc3c(cnn13)C(=O)N1CC[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N1C[C@@H](O)[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCCc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1CN2
InChIInChI=1S/C20H22N6O2.C18H18N6O3.C18H18N6O2.C18H20N6O2.C18H20N6O.C17H18N6O2/c1-3-12-10-25-11-16(12)28-14-6-4-5-13(7-14)23-17-8-18(21-2)26-19(24-17)15(9-22-26)20(25)27;1-19-16-6-15-21-10-3-2-4-11(5-10)27-14-9-23(8-13(14)25)18(26)12-7-20-24(16)17(12)22-15;1-19-16-8-15-21-11-3-2-4-12(7-11)26-13-5-6-23(10-13)18(25)14-9-20-24(16)17(14)22-15;1-19-16-9-15-21-10-12-5-2-3-6-14(12)26-8-4-7-20-18(25)13-11-22-24(16)17(13)23-15;1-19-16-9-15-21-10-13-6-3-2-5-12(13)7-4-8-20-18(25)14-11-22-24(16)17(14)23-15;1-18-15-8-14-20-9-11-4-2-3-5-13(11)25-7-6-19-17(24)12-10-21-23(15)16(12)22-14/h4-9,12,16,21H,3,10-11H2,1-2H3,(H,23,24);2-7,13-14,19,25H,8-9H2,1H3,(H,21,22);2-4,7-9,13,19H,5-6,10H2,1H3,(H,21,22);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-5,8,10,18H,6-7,9H2,1H3,(H,19,24)(H,20,22)/t12-,16+;13-,14+;13-;;;/m111.../s1
InChIKeyDSDUSBRHFTWHPS-YDSJPQLJSA-N
XLogP11.43
TPSA540.11 Ų
H-Bond Donors16
H-Bond Acceptors42
Rotatable Bonds7
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002122.37
LogP ≤ 511.43
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1042

Analyze (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Related Compounds

(5R)-8-fluoro-25-[[(5R,13S)-8-fluoro-5-methyl-16-oxo-12-oxa-4,15,19,20,22-pentazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-14-(hydroxymethyl)-5-methyl-12-oxa-4,15,17,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-16-one
CID 156082025
N-[(2R)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160436935
N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160940952
N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160940953
N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161172541
N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596263
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596283
N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596298
N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596384
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxypropyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596418
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2S,3S,6S)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596421
N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596438

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 164975457) is (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is CC[C@@H]1CN2C[C@@H]1Oc1cccc(c1)Nc1cc(NC)n3ncc(c3n1)C2=O.CNc1cc2nc3c(cnn13)C(=O)N1CC[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N1C[C@@H](O)[C@H](C1)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCCCOc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCCc1ccccc1CN2.CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccccc1CN2.
What is the InChIKey of (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is DSDUSBRHFTWHPS-YDSJPQLJSA-N. The full InChI is InChI=1S/C20H22N6O2.C18H18N6O3.C18H18N6O2.C18H20N6O2.C18H20N6O.C17H18N6O2/c1-3-12-10-25-11-16(12)28-14-6-4-5-13(7-14)23-17-8-18(21-2)26-19(24-17)15(9-22-26)20(25)27;1-19-16-6-15-21-10-3-2-4-11(5-10)27-14-9-23(8-13(14)25)18(26)12-7-20-24(16)17(12)22-15;1-19-16-8-15-21-11-3-2-4-12(7-11)26-13-5-6-23(10-13)18(25)14-9-20-24(16)17(14)22-15;1-19-16-9-15-21-10-12-5-2-3-6-14(12)26-8-4-7-20-18(25)13-11-22-24(16)17(13)23-15;1-19-16-9-15-21-10-13-6-3-2-5-12(13)7-4-8-20-18(25)14-11-22-24(16)17(14)23-15;1-18-15-8-14-20-9-11-4-2-3-5-13(11)25-7-6-19-17(24)12-10-21-23(15)16(12)22-14/h4-9,12,16,21H,3,10-11H2,1-2H3,(H,23,24);2-7,13-14,19,25H,8-9H2,1H3,(H,21,22);2-4,7-9,13,19H,5-6,10H2,1H3,(H,21,22);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-3,5-6,9,11,19H,4,7-8,10H2,1H3,(H,20,25)(H,21,23);2-5,8,10,18H,6-7,9H2,1H3,(H,19,24)(H,20,22)/t12-,16+;13-,14+;13-;;;/m111.../s1.
What are the key properties of (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
(5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 2122.37 g/mol, XLogP of 11.43, 7 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-ethyl-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(5R,6S)-5-hydroxy-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;(6R)-16-(methylamino)-7-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.13,6.18,12.017,20]tricosa-1(20),8,10,12(22),14(21),15,18-heptaen-2-one;19-(methylamino)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;20-(methylamino)-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4,6,8,16(23),17,20-heptaen-15-one;19-(methylamino)-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 164975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).