5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

C102H110N38O12 — CID 165080614

IUPAC5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(n1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(n1)N2
InChIInChI=1S/2C18H20N6O2.2C17H18N6O2.2C16H17N7O2/c1-10-4-12-6-13(5-10)26-9-11(2)21-18(25)14-8-20-24-16(19-3)7-15(22-12)23-17(14)24;1-10-4-12-6-13(5-10)26-11(2)8-20-18(25)14-9-21-24-16(19-3)7-15(22-12)23-17(14)24;1-10-9-25-12-5-3-4-11(6-12)21-14-7-15(18-2)23-16(22-14)13(8-19-23)17(24)20-10;1-10-8-19-17(24)13-9-20-23-15(18-2)7-14(22-16(13)23)21-11-4-3-5-12(6-11)25-10;1-9-8-25-14-5-3-4-11(21-14)20-12-6-13(17-2)23-15(22-12)10(7-18-23)16(24)19-9;1-9-7-18-16(24)10-8-19-23-13(17-2)6-12(22-15(10)23)20-11-4-3-5-14(21-11)25-9/h4-8,11,19H,9H2,1-3H3,(H,21,25)(H,22,23);4-7,9,11,19H,8H2,1-3H3,(H,20,25)(H,22,23);3-8,10,18H,9H2,1-2H3,(H,20,24)(H,21,22);3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22);3-7,9,17H,8H2,1-2H3,(H,19,24)(H,20,21,22);3-6,8-9,17H,7H2,1-2H3,(H,18,24)(H,20,21,22)
InChIKeyVAXNXDUUESEIGX-UHFFFAOYSA-N
MW2060.26 g/mol
LogP11.56
Rot. Bonds6

About 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (PubChem CID 165080614) has the molecular formula C102H110N38O12 and a molecular weight of 2060.26 g/mol. Its IUPAC name is 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
PubChem CID165080614
Molecular FormulaC102H110N38O12
Molecular Weight2060.26 g/mol
Exact Mass2058.92
IUPAC Name5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(n1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(n1)N2
InChIInChI=1S/2C18H20N6O2.2C17H18N6O2.2C16H17N7O2/c1-10-4-12-6-13(5-10)26-9-11(2)21-18(25)14-8-20-24-16(19-3)7-15(22-12)23-17(14)24;1-10-4-12-6-13(5-10)26-11(2)8-20-18(25)14-9-21-24-16(19-3)7-15(22-12)23-17(14)24;1-10-9-25-12-5-3-4-11(6-12)21-14-7-15(18-2)23-16(22-14)13(8-19-23)17(24)20-10;1-10-8-19-17(24)13-9-20-23-15(18-2)7-14(22-16(13)23)21-11-4-3-5-12(6-11)25-10;1-9-8-25-14-5-3-4-11(21-14)20-12-6-13(17-2)23-15(22-12)10(7-18-23)16(24)19-9;1-9-7-18-16(24)10-8-19-23-13(17-2)6-12(22-15(10)23)20-11-4-3-5-14(21-11)25-9/h4-8,11,19H,9H2,1-3H3,(H,21,25)(H,22,23);4-7,9,11,19H,8H2,1-3H3,(H,20,25)(H,22,23);3-8,10,18H,9H2,1-2H3,(H,20,24)(H,21,22);3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22);3-7,9,17H,8H2,1-2H3,(H,19,24)(H,20,21,22);3-6,8-9,17H,7H2,1-2H3,(H,18,24)(H,20,21,22)
InChIKeyVAXNXDUUESEIGX-UHFFFAOYSA-N
XLogP11.56
TPSA581.26 Ų
H-Bond Donors18
H-Bond Acceptors44
Rotatable Bonds6
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002060.26
LogP ≤ 511.56
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1044

Analyze 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one with MolForge

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Related Compounds

16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
CID 155153566
17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaene-8,12-dione
CID 155153540
17-(methylamino)-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 155153565
(11R)-4,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165100417
5-methyl-17-(methylamino)-8-oxa-2,15,16,19,21-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 165020312
(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165069196
5-methyl-17-(methylamino)-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782537
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 155114608
6-chloro-4-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087227
4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782541
4-chloro-6-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 167087226
(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

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The IUPAC name of 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (CID 165080614) is 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.
What is the SMILES notation for 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The canonical SMILES for 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NC(C)COc1cccc(n1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1cccc(n1)N2.
What is the InChIKey of 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The InChIKey is VAXNXDUUESEIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N6O2.2C17H18N6O2.2C16H17N7O2/c1-10-4-12-6-13(5-10)26-9-11(2)21-18(25)14-8-20-24-16(19-3)7-15(22-12)23-17(14)24;1-10-4-12-6-13(5-10)26-11(2)8-20-18(25)14-9-21-24-16(19-3)7-15(22-12)23-17(14)24;1-10-9-25-12-5-3-4-11(6-12)21-14-7-15(18-2)23-16(22-14)13(8-19-23)17(24)20-10;1-10-8-19-17(24)13-9-20-23-15(18-2)7-14(22-16(13)23)21-11-4-3-5-12(6-11)25-10;1-9-8-25-14-5-3-4-11(21-14)20-12-6-13(17-2)23-15(22-12)10(7-18-23)16(24)19-9;1-9-7-18-16(24)10-8-19-23-13(17-2)6-12(22-15(10)23)20-11-4-3-5-14(21-11)25-9/h4-8,11,19H,9H2,1-3H3,(H,21,25)(H,22,23);4-7,9,11,19H,8H2,1-3H3,(H,20,25)(H,22,23);3-8,10,18H,9H2,1-2H3,(H,20,24)(H,21,22);3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22);3-7,9,17H,8H2,1-2H3,(H,19,24)(H,20,21,22);3-6,8-9,17H,7H2,1-2H3,(H,18,24)(H,20,21,22).
What are the key properties of 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one has a molecular weight of 2060.26 g/mol, XLogP of 11.56, 6 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is sourced from PubChem (CID 165080614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).