4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

C162H222N36O2S9 — CID 157100270

IUPAC4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(COc2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NCCN2CCNCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H28N4S.C20H28N4S.C19H26N4OS.C18H26N4S.C18H25N3OS.2C17H24N4S.C15H21N5S.C15H20N4S/c1-27(14-16-6-3-2-4-7-16)18-12-10-17(11-13-18)26-22-21-19-8-5-9-20(19)28-23(21)25-15-24-22;1-2-11-24(12-3-1)15-9-7-14(8-10-15)23-19-18-16-5-4-6-17(16)25-20(18)22-13-21-19;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;1-21(2)12-7-9-13(10-8-12)22(3)17-16-14-5-4-6-15(14)23-18(16)20-11-19-17;1-21(2)13-8-6-12(7-9-13)10-22-17-16-14-4-3-5-15(14)23-18(16)20-11-19-17;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;1-18-11-6-8-12(9-7-11)21(2)16-15-13-4-3-5-14(13)22-17(15)20-10-19-16;1-2-11-12(3-1)21-15-13(11)14(18-10-19-15)17-6-9-20-7-4-16-5-8-20;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25,26);13-15H,1-12H2,(H,21,22,23);12-14H,1-11H2,(H,20,21,22);11-13H,4-10H2,1-3H3;11-13H,3-10H2,1-2H3;10-12H,3-9H2,1-2H3,(H,18,19,20);10-12,18H,3-9H2,1-2H3;10,16H,1-9H2,(H,17,18,19);8-10H,1-7,16H2,(H,17,18,19)
InChIKeyAFRMAVTZIGJCHT-UHFFFAOYSA-N
MW2994.41 g/mol
LogP30.80
Rot. Bonds30

About 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (PubChem CID 157100270) has the molecular formula C162H222N36O2S9 and a molecular weight of 2994.41 g/mol. Its IUPAC name is 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
PubChem CID157100270
Molecular FormulaC162H222N36O2S9
Molecular Weight2994.41 g/mol
Exact Mass2991.59
IUPAC Name4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(COc2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NCCN2CCNCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H28N4S.C20H28N4S.C19H26N4OS.C18H26N4S.C18H25N3OS.2C17H24N4S.C15H21N5S.C15H20N4S/c1-27(14-16-6-3-2-4-7-16)18-12-10-17(11-13-18)26-22-21-19-8-5-9-20(19)28-23(21)25-15-24-22;1-2-11-24(12-3-1)15-9-7-14(8-10-15)23-19-18-16-5-4-6-17(16)25-20(18)22-13-21-19;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;1-21(2)12-7-9-13(10-8-12)22(3)17-16-14-5-4-6-15(14)23-18(16)20-11-19-17;1-21(2)13-8-6-12(7-9-13)10-22-17-16-14-4-3-5-15(14)23-18(16)20-11-19-17;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;1-18-11-6-8-12(9-7-11)21(2)16-15-13-4-3-5-14(13)22-17(15)20-10-19-16;1-2-11-12(3-1)21-15-13(11)14(18-10-19-15)17-6-9-20-7-4-16-5-8-20;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25,26);13-15H,1-12H2,(H,21,22,23);12-14H,1-11H2,(H,20,21,22);11-13H,4-10H2,1-3H3;11-13H,3-10H2,1-2H3;10-12H,3-9H2,1-2H3,(H,18,19,20);10-12,18H,3-9H2,1-2H3;10,16H,1-9H2,(H,17,18,19);8-10H,1-7,16H2,(H,17,18,19)
InChIKeyAFRMAVTZIGJCHT-UHFFFAOYSA-N
XLogP30.80
TPSA401.90 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds30
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002994.41
LogP ≤ 530.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Analyze 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (CID 157100270) is 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is CN(C)C1CCC(COc2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(N(C)c2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NCCN2CCNCC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
The InChIKey is AFRMAVTZIGJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S.C20H28N4S.C19H26N4OS.C18H26N4S.C18H25N3OS.2C17H24N4S.C15H21N5S.C15H20N4S/c1-27(14-16-6-3-2-4-7-16)18-12-10-17(11-13-18)26-22-21-19-8-5-9-20(19)28-23(21)25-15-24-22;1-2-11-24(12-3-1)15-9-7-14(8-10-15)23-19-18-16-5-4-6-17(16)25-20(18)22-13-21-19;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;1-21(2)12-7-9-13(10-8-12)22(3)17-16-14-5-4-6-15(14)23-18(16)20-11-19-17;1-21(2)13-8-6-12(7-9-13)10-22-17-16-14-4-3-5-15(14)23-18(16)20-11-19-17;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;1-18-11-6-8-12(9-7-11)21(2)16-15-13-4-3-5-14(13)22-17(15)20-10-19-16;1-2-11-12(3-1)21-15-13(11)14(18-10-19-15)17-6-9-20-7-4-16-5-8-20;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25,26);13-15H,1-12H2,(H,21,22,23);12-14H,1-11H2,(H,20,21,22);11-13H,4-10H2,1-3H3;11-13H,3-10H2,1-2H3;10-12H,3-9H2,1-2H3,(H,18,19,20);10-12,18H,3-9H2,1-2H3;10,16H,1-9H2,(H,17,18,19);8-10H,1-7,16H2,(H,17,18,19).
What are the key properties of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?
4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine has a molecular weight of 2994.41 g/mol, XLogP of 30.80, 30 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,4-N-dimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-piperazin-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4-piperidin-1-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N,1-N,4-N-trimethyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 157100270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).