ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

C123H160N26O7S7 — CID 162178678

IUPACethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
SMILESCCOC(=O)C1CCc2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4([2H])[2H])CC1.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4)CC1.[2H]C1([2H])CC([2H])([2H])c2c1sc1ncnc(NC3CCC(N(C)C([2H])([2H])[2H])CC3)c21.[2H]C1([2H])c2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N4O2S.4C17H24N4S.C17H21N3O2S.C16H19N3O3S/c1-2-28-22(27)16-8-9-17-18(16)19-20(23-14-24-21(19)29-17)26-12-10-25(11-13-26)15-6-4-3-5-7-15;4*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16;1-2-22-17(21)11-7-8-12-13(11)14-15(18-9-19-16(14)23-12)20-10-5-3-4-6-10;1-2-22-16(20)10-3-4-11-12(10)13-14(17-9-18-15(13)23-11)19-5-7-21-8-6-19/h3-7,14,16H,2,8-13H2,1H3;4*10-12H,3-9H2,1-2H3,(H,18,19,20);9-11H,2-8H2,1H3,(H,18,19,20);9-10H,2-8H2,1H3/i;1D3,3D2,4D2,5D2;3D2,4D2,5D2;1D3,4D2,5D2;1D3,3D2,4D2;;
InChIKeyZOSQCBZUQCCHCJ-WXYGSXIMSA-N
MW2368.45 g/mol
LogP23.23
Rot. Bonds26

About ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (PubChem CID 162178678) has the molecular formula C123H160N26O7S7 and a molecular weight of 2368.45 g/mol. Its IUPAC name is ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Nameethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
PubChem CID162178678
Molecular FormulaC123H160N26O7S7
Molecular Weight2368.45 g/mol
Exact Mass2366.28
IUPAC Nameethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
SMILESCCOC(=O)C1CCc2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4([2H])[2H])CC1.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4)CC1.[2H]C1([2H])CC([2H])([2H])c2c1sc1ncnc(NC3CCC(N(C)C([2H])([2H])[2H])CC3)c21.[2H]C1([2H])c2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N4O2S.4C17H24N4S.C17H21N3O2S.C16H19N3O3S/c1-2-28-22(27)16-8-9-17-18(16)19-20(23-14-24-21(19)29-17)26-12-10-25(11-13-26)15-6-4-3-5-7-15;4*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16;1-2-22-17(21)11-7-8-12-13(11)14-15(18-9-19-16(14)23-12)20-10-5-3-4-6-10;1-2-22-16(20)10-3-4-11-12(10)13-14(17-9-18-15(13)23-11)19-5-7-21-8-6-19/h3-7,14,16H,2,8-13H2,1H3;4*10-12H,3-9H2,1-2H3,(H,18,19,20);9-11H,2-8H2,1H3,(H,18,19,20);9-10H,2-8H2,1H3/i;1D3,3D2,4D2,5D2;3D2,4D2,5D2;1D3,4D2,5D2;1D3,3D2,4D2;;
InChIKeyZOSQCBZUQCCHCJ-WXYGSXIMSA-N
XLogP23.23
TPSA351.42 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002368.45
LogP ≤ 523.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?
The IUPAC name of ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (CID 162178678) is ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?
The canonical SMILES for ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is CCOC(=O)C1CCc2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4([2H])[2H])CC1.[2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)C([2H])([2H])C([2H])([2H])C4)CC1.[2H]C1([2H])CC([2H])([2H])c2c1sc1ncnc(NC3CCC(N(C)C([2H])([2H])[2H])CC3)c21.[2H]C1([2H])c2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C([2H])([2H])C1([2H])[2H].
What is the InChIKey of ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?
The InChIKey is ZOSQCBZUQCCHCJ-WXYGSXIMSA-N. The full InChI is InChI=1S/C22H24N4O2S.4C17H24N4S.C17H21N3O2S.C16H19N3O3S/c1-2-28-22(27)16-8-9-17-18(16)19-20(23-14-24-21(19)29-17)26-12-10-25(11-13-26)15-6-4-3-5-7-15;4*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16;1-2-22-17(21)11-7-8-12-13(11)14-15(18-9-19-16(14)23-12)20-10-5-3-4-6-10;1-2-22-16(20)10-3-4-11-12(10)13-14(17-9-18-15(13)23-11)19-5-7-21-8-6-19/h3-7,14,16H,2,8-13H2,1H3;4*10-12H,3-9H2,1-2H3,(H,18,19,20);9-11H,2-8H2,1H3,(H,18,19,20);9-10H,2-8H2,1H3/i;1D3,3D2,4D2,5D2;3D2,4D2,5D2;1D3,4D2,5D2;1D3,3D2,4D2;;.
What are the key properties of ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?
ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine has a molecular weight of 2368.45 g/mol, XLogP of 23.23, 26 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(cyclopentylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-(3,3,4,4,5,5-hexadeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 162178678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).