diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C156H178F3N29O13S4 — CID 157055624

IUPACdiethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCOC(=O)C(C(=O)OCC)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CN1CCCC1CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C25H31N5O.C25H28N4O5.C22H26N4O2S.C22H26N4OS.C21H24N4O2S.C21H24N4OS.C20H19F3N4O/c1-25(2)19-13-20-18(17-8-4-6-15-14-26-28-22(15)23(17)27-20)12-21(19)30(24(25)31)11-9-16-7-5-10-29(16)3;1-5-33-22(30)21(23(31)34-6-2)29-18-10-15-14-9-7-8-13-12-26-28-19(13)20(14)27-17(15)11-16(18)25(3,4)24(29)32;1-4-29(28)9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-4-28-9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-28(3)27)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-27-3)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h12-14,16,27H,4-11H2,1-3H3,(H,26,28);10-12,21,27H,5-9H2,1-4H3,(H,26,28);10-12,24H,4-9H2,1-3H3,(H,23,25);10-12,24H,4-9H2,1-3H3,(H,23,25);9-11,23H,4-8H2,1-3H3,(H,22,24);9-11,23H,4-8H2,1-3H3,(H,22,24);6-8,25H,3-5,9H2,1-2H3,(H,24,26)
InChIKeyAASKWSFBNUDDTC-UHFFFAOYSA-N
MW2852.59 g/mol
LogP26.50
Rot. Bonds23

About diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 157055624) has the molecular formula C156H178F3N29O13S4 and a molecular weight of 2852.59 g/mol. Its IUPAC name is diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Namediethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID157055624
Molecular FormulaC156H178F3N29O13S4
Molecular Weight2852.59 g/mol
Exact Mass2850.30
IUPAC Namediethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCOC(=O)C(C(=O)OCC)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CN1CCCC1CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C25H31N5O.C25H28N4O5.C22H26N4O2S.C22H26N4OS.C21H24N4O2S.C21H24N4OS.C20H19F3N4O/c1-25(2)19-13-20-18(17-8-4-6-15-14-26-28-22(15)23(17)27-20)12-21(19)30(24(25)31)11-9-16-7-5-10-29(16)3;1-5-33-22(30)21(23(31)34-6-2)29-18-10-15-14-9-7-8-13-12-26-28-19(13)20(14)27-17(15)11-16(18)25(3,4)24(29)32;1-4-29(28)9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-4-28-9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-28(3)27)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-27-3)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h12-14,16,27H,4-11H2,1-3H3,(H,26,28);10-12,21,27H,5-9H2,1-4H3,(H,26,28);10-12,24H,4-9H2,1-3H3,(H,23,25);10-12,24H,4-9H2,1-3H3,(H,23,25);9-11,23H,4-8H2,1-3H3,(H,22,24);9-11,23H,4-8H2,1-3H3,(H,22,24);6-8,25H,3-5,9H2,1-2H3,(H,24,26)
InChIKeyAASKWSFBNUDDTC-UHFFFAOYSA-N
XLogP26.50
TPSA543.44 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002852.59
LogP ≤ 526.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 157055624) is diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1(C)C(=O)N(CC(F)(F)F)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCOC(=O)C(C(=O)OCC)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CN1CCCC1CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CS(=O)CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CSCCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is AASKWSFBNUDDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.C25H28N4O5.C22H26N4O2S.C22H26N4OS.C21H24N4O2S.C21H24N4OS.C20H19F3N4O/c1-25(2)19-13-20-18(17-8-4-6-15-14-26-28-22(15)23(17)27-20)12-21(19)30(24(25)31)11-9-16-7-5-10-29(16)3;1-5-33-22(30)21(23(31)34-6-2)29-18-10-15-14-9-7-8-13-12-26-28-19(13)20(14)27-17(15)11-16(18)25(3,4)24(29)32;1-4-29(28)9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-4-28-9-8-26-18-10-15-14-7-5-6-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(2,3)21(26)27;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-28(3)27)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-27-3)13-6-4-5-12-11-22-24-18(12)19(13)23-16;1-19(2)13-7-14-12(6-15(13)27(18(19)28)9-20(21,22)23)11-5-3-4-10-8-24-26-16(10)17(11)25-14/h12-14,16,27H,4-11H2,1-3H3,(H,26,28);10-12,21,27H,5-9H2,1-4H3,(H,26,28);10-12,24H,4-9H2,1-3H3,(H,23,25);10-12,24H,4-9H2,1-3H3,(H,23,25);9-11,23H,4-8H2,1-3H3,(H,22,24);9-11,23H,4-8H2,1-3H3,(H,22,24);6-8,25H,3-5,9H2,1-2H3,(H,24,26).
What are the key properties of diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 2852.59 g/mol, XLogP of 26.50, 23 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)propanedioate;7,7-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfanylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2-methylsulfinylethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(2,2,2-trifluoroethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfanylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-ethylsulfinylethyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 157055624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).