N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone

C131H149N33O2S9 — CID 158741418

IUPACN-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC1.Cc1cc(C)c2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC(C)(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NCc1cccs1)=NC3.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12
InChIInChI=1S/C19H25N5OS.C18H18N4S.C17H22N4S.C16H15N5S.C16H22N4S.C16H15N3S2.C15H14N4OS.C14H18N4S/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)4)20-10-14-5-7-24(8-6-14)13(3)25;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-9-11(2)18-17-13(10)14-15(22-17)16(20-21(14)3)19-12-7-5-4-6-8-12;1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11;1-9-7-10(2)18-15-11(9)12-13(21-15)14(19-20(12)6)17-8-16(3,4)5;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-7(2)15-13-12-11(18(5)17-13)10-8(3)6-9(4)16-14(10)19-12/h9,14H,5-8,10H2,1-4H3,(H,20,22);4-9H,10H2,1-3H3,(H,19,21);9,12H,4-8H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,19,20);7H,8H2,1-6H3,(H,17,19);3-6H,7-8H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,17,18);6-7H,1-5H3,(H,15,17)
InChIKeyIMIPKKAUVCPGOJ-UHFFFAOYSA-N
MW2506.46 g/mol
LogP31.52
Rot. Bonds20

About N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 158741418) has the molecular formula C131H149N33O2S9 and a molecular weight of 2506.46 g/mol. Its IUPAC name is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound NameN-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID158741418
Molecular FormulaC131H149N33O2S9
Molecular Weight2506.46 g/mol
Exact Mass2504.01
IUPAC NameN-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC1.Cc1cc(C)c2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC(C)(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NCc1cccs1)=NC3.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12
InChIInChI=1S/C19H25N5OS.C18H18N4S.C17H22N4S.C16H15N5S.C16H22N4S.C16H15N3S2.C15H14N4OS.C14H18N4S/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)4)20-10-14-5-7-24(8-6-14)13(3)25;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-9-11(2)18-17-13(10)14-15(22-17)16(20-21(14)3)19-12-7-5-4-6-8-12;1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11;1-9-7-10(2)18-15-11(9)12-13(21-15)14(19-20(12)6)17-8-16(3,4)5;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-7(2)15-13-12-11(18(5)17-13)10-8(3)6-9(4)16-14(10)19-12/h9,14H,5-8,10H2,1-4H3,(H,20,22);4-9H,10H2,1-3H3,(H,19,21);9,12H,4-8H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,19,20);7H,8H2,1-6H3,(H,17,19);3-6H,7-8H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,17,18);6-7H,1-5H3,(H,15,17)
InChIKeyIMIPKKAUVCPGOJ-UHFFFAOYSA-N
XLogP31.52
TPSA382.80 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds20
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002506.46
LogP ≤ 531.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Analyze N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone (CID 158741418) is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC1.Cc1cc(C)c2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC(C)(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NCc1cccs1)=NC3.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12.
What is the InChIKey of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is IMIPKKAUVCPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS.C18H18N4S.C17H22N4S.C16H15N5S.C16H22N4S.C16H15N3S2.C15H14N4OS.C14H18N4S/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)4)20-10-14-5-7-24(8-6-14)13(3)25;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-9-11(2)18-17-13(10)14-15(22-17)16(20-21(14)3)19-12-7-5-4-6-8-12;1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11;1-9-7-10(2)18-15-11(9)12-13(21-15)14(19-20(12)6)17-8-16(3,4)5;1-9-6-10(2)19-16-13(9)12-8-18-15(14(12)21-16)17-7-11-4-3-5-20-11;1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-7(2)15-13-12-11(18(5)17-13)10-8(3)6-9(4)16-14(10)19-12/h9,14H,5-8,10H2,1-4H3,(H,20,22);4-9H,10H2,1-3H3,(H,19,21);9,12H,4-8H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,19,20);7H,8H2,1-6H3,(H,17,19);3-6H,7-8H2,1-2H3,(H,17,18);3-7H,8H2,1-2H3,(H,17,18);6-7H,1-5H3,(H,15,17).
What are the key properties of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 2506.46 g/mol, XLogP of 31.52, 20 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-cyclohexyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;1-[4-[[(3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158741418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).