13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

C139H114N34O10S10 — CID 159803746

IUPAC13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESCOc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5c(c43)OCC5)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1.Cn1ccc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1cnc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1ncc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1C1CCCCC1
InChIInChI=1S/C18H12N4O2S.C18H12N4OS.C18H18N4OS.C18H13N3O2S.2C17H17N5OS.C17H10N4OS3.C16H15N5OS/c1-24-12-4-2-11(3-5-12)22-9-21-15-13-14-10(6-7-19-14)8-20-17(13)25-16(15)18(22)23;1-10-2-4-12(5-3-10)22-9-21-15-13-14-11(6-7-19-14)8-20-17(13)24-16(15)18(22)23;1-21-8-7-11-9-19-17-13(15(11)21)14-16(24-17)18(23)22(10-20-14)12-5-3-2-4-6-12;1-10-2-4-12(5-3-10)21-9-20-14-13-15-11(6-7-23-15)8-19-17(13)24-16(14)18(21)22;1-21-14-10(8-20-21)7-18-16-12(14)13-15(24-16)17(23)22(9-19-13)11-5-3-2-4-6-11;1-21-8-19-11-7-18-16-12(14(11)21)13-15(24-16)17(23)22(9-20-13)10-5-3-2-4-6-10;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;22-16-14-13(20-8-21(16)9-4-2-1-3-5-9)11-12-10(18-7-19-12)6-17-15(11)23-14/h2-9,19H,1H3;2-9,19H,1H3;7-10,12H,2-6H2,1H3;2-5,8-9H,6-7H2,1H3;7-9,11H,2-6H2,1H3;7-10H,2-6H2,1H3;2-7H,1H3,(H,20,23);6-9H,1-5H2,(H,18,19)
InChIKeyNKCVDNQVUHCHEN-UHFFFAOYSA-N
MW2741.34 g/mol
LogP29.27
Rot. Bonds9

About 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (PubChem CID 159803746) has the molecular formula C139H114N34O10S10 and a molecular weight of 2741.34 g/mol. Its IUPAC name is 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
PubChem CID159803746
Molecular FormulaC139H114N34O10S10
Molecular Weight2741.34 g/mol
Exact Mass2738.67
IUPAC Name13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESCOc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5c(c43)OCC5)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1.Cn1ccc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1cnc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1ncc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1C1CCCCC1
InChIInChI=1S/C18H12N4O2S.C18H12N4OS.C18H18N4OS.C18H13N3O2S.2C17H17N5OS.C17H10N4OS3.C16H15N5OS/c1-24-12-4-2-11(3-5-12)22-9-21-15-13-14-10(6-7-19-14)8-20-17(13)25-16(15)18(22)23;1-10-2-4-12(5-3-10)22-9-21-15-13-14-11(6-7-19-14)8-20-17(13)24-16(15)18(22)23;1-21-8-7-11-9-19-17-13(15(11)21)14-16(24-17)18(23)22(10-20-14)12-5-3-2-4-6-12;1-10-2-4-12(5-3-10)21-9-20-14-13-15-11(6-7-23-15)8-19-17(13)24-16(14)18(21)22;1-21-14-10(8-20-21)7-18-16-12(14)13-15(24-16)17(23)22(9-19-13)11-5-3-2-4-6-11;1-21-8-19-11-7-18-16-12(14(11)21)13-15(24-16)17(23)22(9-20-13)10-5-3-2-4-6-10;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;22-16-14-13(20-8-21(16)9-4-2-1-3-5-9)11-12-10(18-7-19-12)6-17-15(11)23-14/h2-9,19H,1H3;2-9,19H,1H3;7-10,12H,2-6H2,1H3;2-5,8-9H,6-7H2,1H3;7-9,11H,2-6H2,1H3;7-10H,2-6H2,1H3;2-7H,1H3,(H,20,23);6-9H,1-5H2,(H,18,19)
InChIKeyNKCVDNQVUHCHEN-UHFFFAOYSA-N
XLogP29.27
TPSA517.32 Ų
H-Bond Donors4
H-Bond Acceptors50
Rotatable Bonds9
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002741.34
LogP ≤ 529.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The IUPAC name of 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (CID 159803746) is 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The canonical SMILES for 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is COc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5c(c43)OCC5)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=S)[nH]c5c43)c2=O)cc1.Cn1ccc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1cnc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.Cn1ncc2cnc3sc4c(=O)n(C5CCCCC5)cnc4c3c21.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1C1CCCCC1.
What is the InChIKey of 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The InChIKey is NKCVDNQVUHCHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S.C18H12N4OS.C18H18N4OS.C18H13N3O2S.2C17H17N5OS.C17H10N4OS3.C16H15N5OS/c1-24-12-4-2-11(3-5-12)22-9-21-15-13-14-10(6-7-19-14)8-20-17(13)25-16(15)18(22)23;1-10-2-4-12(5-3-10)22-9-21-15-13-14-11(6-7-19-14)8-20-17(13)24-16(15)18(22)23;1-21-8-7-11-9-19-17-13(15(11)21)14-16(24-17)18(23)22(10-20-14)12-5-3-2-4-6-12;1-10-2-4-12(5-3-10)21-9-20-14-13-15-11(6-7-23-15)8-19-17(13)24-16(14)18(21)22;1-21-14-10(8-20-21)7-18-16-12(14)13-15(24-16)17(23)22(9-19-13)11-5-3-2-4-6-11;1-21-8-19-11-7-18-16-12(14(11)21)13-15(24-16)17(23)22(9-20-13)10-5-3-2-4-6-10;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;22-16-14-13(20-8-21(16)9-4-2-1-3-5-9)11-12-10(18-7-19-12)6-17-15(11)23-14/h2-9,19H,1H3;2-9,19H,1H3;7-10,12H,2-6H2,1H3;2-5,8-9H,6-7H2,1H3;7-9,11H,2-6H2,1H3;7-10H,2-6H2,1H3;2-7H,1H3,(H,20,23);6-9H,1-5H2,(H,18,19).
What are the key properties of 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one has a molecular weight of 2741.34 g/mol, XLogP of 29.27, 9 rotatable bonds, 4 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methyl-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-3-methyl-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-cyclohexyl-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-3-oxa-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one;13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is sourced from PubChem (CID 159803746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).