5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

C170H177N37O8 — CID 158935159

IUPAC5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)C(C)(C)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4.CCn1c(=O)oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCn1nc2c(c1C)CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3[nH]c(=O)c(=O)[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(ccn3C)cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3cc[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3ccn(C)c3cc12
InChIInChI=1S/3C21H24N4O.C19H20N4O.C18H18N4O2.2C18H18N4.C17H15N5O2.C17H16N4/c1-5-25-11(2)12-7-6-8-13-14-9-17-15(21(3,4)20(26)23-17)10-16(14)22-18(13)19(12)24-25;1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26;1-5-25-17-10-16-14(9-15(17)21(3,4)20(25)26)13-8-6-7-12-11(2)23-24-19(12)18(13)22-16;1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9;1-3-22-14-7-12-11-6-4-5-10-9(2)20-21-17(10)16(11)19-13(12)8-15(14)24-18(22)23;1-10-12-4-3-5-13-14-9-16-11(6-7-22(16)2)8-15(14)19-17(13)18(12)21-20-10;1-10-12-4-3-5-13-14-8-11-6-7-22(2)16(11)9-15(14)19-17(13)18(12)21-20-10;1-7-8-3-2-4-9-10-5-12-13(20-17(24)16(23)19-12)6-11(10)18-14(9)15(8)22-21-7;1-9-11-3-2-4-12-13-8-14-10(5-6-18-14)7-15(13)19-16(12)17(11)21-20-9/h9-10,22H,5-8H2,1-4H3,(H,23,26);2*9-10,22H,5-8H2,1-4H3,(H,23,24);7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23);7-8,19H,3-6H2,1-2H3,(H,20,21);2*6-9,19H,3-5H2,1-2H3,(H,20,21);5-6,18H,2-4H2,1H3,(H,19,23)(H,20,24)(H,21,22);5-8,18-19H,2-4H2,1H3,(H,20,21)
InChIKeyJJOBVGRXPRFCDQ-UHFFFAOYSA-N
MW2866.54 g/mol
LogP32.36
Rot. Bonds4

About 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (PubChem CID 158935159) has the molecular formula C170H177N37O8 and a molecular weight of 2866.54 g/mol. Its IUPAC name is 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.

Molecular Properties

Compound Name5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
PubChem CID158935159
Molecular FormulaC170H177N37O8
Molecular Weight2866.54 g/mol
Exact Mass2864.46
IUPAC Name5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)C(C)(C)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4.CCn1c(=O)oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCn1nc2c(c1C)CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3[nH]c(=O)c(=O)[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(ccn3C)cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3cc[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3ccn(C)c3cc12
InChIInChI=1S/3C21H24N4O.C19H20N4O.C18H18N4O2.2C18H18N4.C17H15N5O2.C17H16N4/c1-5-25-11(2)12-7-6-8-13-14-9-17-15(21(3,4)20(26)23-17)10-16(14)22-18(13)19(12)24-25;1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26;1-5-25-17-10-16-14(9-15(17)21(3,4)20(25)26)13-8-6-7-12-11(2)23-24-19(12)18(13)22-16;1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9;1-3-22-14-7-12-11-6-4-5-10-9(2)20-21-17(10)16(11)19-13(12)8-15(14)24-18(22)23;1-10-12-4-3-5-13-14-9-16-11(6-7-22(16)2)8-15(14)19-17(13)18(12)21-20-10;1-10-12-4-3-5-13-14-8-11-6-7-22(2)16(11)9-15(14)19-17(13)18(12)21-20-10;1-7-8-3-2-4-9-10-5-12-13(20-17(24)16(23)19-12)6-11(10)18-14(9)15(8)22-21-7;1-9-11-3-2-4-12-13-8-14-10(5-6-18-14)7-15(13)19-16(12)17(11)21-20-9/h9-10,22H,5-8H2,1-4H3,(H,23,26);2*9-10,22H,5-8H2,1-4H3,(H,23,24);7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23);7-8,19H,3-6H2,1-2H3,(H,20,21);2*6-9,19H,3-5H2,1-2H3,(H,20,21);5-6,18H,2-4H2,1H3,(H,19,23)(H,20,24)(H,21,22);5-8,18-19H,2-4H2,1H3,(H,20,21)
InChIKeyJJOBVGRXPRFCDQ-UHFFFAOYSA-N
XLogP32.36
TPSA614.70 Ų
H-Bond Donors22
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002866.54
LogP ≤ 532.36
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one with MolForge

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What is the IUPAC name of 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The IUPAC name of 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (CID 158935159) is 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.
What is the SMILES notation for 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The canonical SMILES for 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCN1C(=O)C(C)(C)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4.CCn1c(=O)oc2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C.CCn1nc2c(c1C)CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3[nH]c(=O)c(=O)[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(ccn3C)cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3cc[nH]c3cc12.Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3ccn(C)c3cc12.
What is the InChIKey of 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The InChIKey is JJOBVGRXPRFCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24N4O.C19H20N4O.C18H18N4O2.2C18H18N4.C17H15N5O2.C17H16N4/c1-5-25-11(2)12-7-6-8-13-14-9-17-15(21(3,4)20(26)23-17)10-16(14)22-18(13)19(12)24-25;1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26;1-5-25-17-10-16-14(9-15(17)21(3,4)20(25)26)13-8-6-7-12-11(2)23-24-19(12)18(13)22-16;1-9-10-5-4-6-11-12-7-15-13(19(2,3)18(24)21-15)8-14(12)20-16(11)17(10)23-22-9;1-3-22-14-7-12-11-6-4-5-10-9(2)20-21-17(10)16(11)19-13(12)8-15(14)24-18(22)23;1-10-12-4-3-5-13-14-9-16-11(6-7-22(16)2)8-15(14)19-17(13)18(12)21-20-10;1-10-12-4-3-5-13-14-8-11-6-7-22(2)16(11)9-15(14)19-17(13)18(12)21-20-10;1-7-8-3-2-4-9-10-5-12-13(20-17(24)16(23)19-12)6-11(10)18-14(9)15(8)22-21-7;1-9-11-3-2-4-12-13-8-14-10(5-6-18-14)7-15(13)19-16(12)17(11)21-20-9/h9-10,22H,5-8H2,1-4H3,(H,23,26);2*9-10,22H,5-8H2,1-4H3,(H,23,24);7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23);7-8,19H,3-6H2,1-2H3,(H,20,21);2*6-9,19H,3-5H2,1-2H3,(H,20,21);5-6,18H,2-4H2,1H3,(H,19,23)(H,20,24)(H,21,22);5-8,18-19H,2-4H2,1H3,(H,20,21).
What are the key properties of 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one has a molecular weight of 2866.54 g/mol, XLogP of 32.36, 4 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,16-dimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,5,8,13,16-heptaene;5-ethyl-16-methyl-7-oxa-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;7-ethyl-5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;15-ethyl-7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;17-methyl-5,8,12,15,16-pentazapentacyclo[11.8.0.02,11.04,9.014,18]henicosa-1(13),2,4(9),10,14,17-hexaene-6,7-dione;16-methyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2(10),3,6,8,13,16-heptaene;7,7,16-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is sourced from PubChem (CID 158935159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).