N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C157H172Cl4F2N30O3S10 — CID 158119335

IUPACN-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1.Cc1cc(C)c2c3c(sc2n1)C(NC1CCC(C(C)(F)F)CC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCN(C(=O)OC(C)(C)C)C1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCN(C)CC1)=NC3.Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1cccs1
InChIInChI=1S/C21H28N4O2S.C19H19ClN4OS.C19H23F2N3S.C18H17ClN4S.C18H16ClN3S.C17H22N4S.C17H21N3S.C16H14ClN3S2.C12H12N2S/c1-12-9-13(2)23-19-16(12)15-10-22-18(17(15)28-19)24-14-7-6-8-25(11-14)20(26)27-21(3,4)5;1-10-14-16-17(26-19(14)22-11(2)15(10)20)18(23-24(16)3)21-9-12-5-7-13(25-4)8-6-12;1-10-8-11(2)23-18-15(10)14-9-22-17(16(14)25-18)24-13-6-4-12(5-7-13)19(3,20)21;1-10-13-15-16(24-18(13)21-11(2)14(10)19)17(22-23(15)3)20-9-12-7-5-4-6-8-12;1-10-14-13-9-21-17(20-8-12-6-4-3-5-7-12)16(13)23-18(14)22-11(2)15(10)19;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)22-17)20-12-4-6-21(3)7-5-12;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)21-17)20-12-6-4-3-5-7-12;1-8-12-11-7-19-15(18-6-10-4-3-5-21-10)14(11)22-16(12)20-9(2)13(8)17;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h9,14H,6-8,10-11H2,1-5H3,(H,22,24);5-8H,9H2,1-4H3,(H,21,23);8,12-13H,4-7,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,22);3-7H,8-9H2,1-2H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);8,12H,3-7,9H2,1-2H3,(H,18,20);3-5H,6-7H2,1-2H3,(H,18,19);4H,5H2,1-3H3
InChIKeyFRKJINHFVVVLBW-UHFFFAOYSA-N
MW3027.79 g/mol
LogP38.76
Rot. Bonds16

About N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 158119335) has the molecular formula C157H172Cl4F2N30O3S10 and a molecular weight of 3027.79 g/mol. Its IUPAC name is N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound NameN-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID158119335
Molecular FormulaC157H172Cl4F2N30O3S10
Molecular Weight3027.79 g/mol
Exact Mass3023.02
IUPAC NameN-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1.Cc1cc(C)c2c3c(sc2n1)C(NC1CCC(C(C)(F)F)CC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCN(C(=O)OC(C)(C)C)C1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCN(C)CC1)=NC3.Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1cccs1
InChIInChI=1S/C21H28N4O2S.C19H19ClN4OS.C19H23F2N3S.C18H17ClN4S.C18H16ClN3S.C17H22N4S.C17H21N3S.C16H14ClN3S2.C12H12N2S/c1-12-9-13(2)23-19-16(12)15-10-22-18(17(15)28-19)24-14-7-6-8-25(11-14)20(26)27-21(3,4)5;1-10-14-16-17(26-19(14)22-11(2)15(10)20)18(23-24(16)3)21-9-12-5-7-13(25-4)8-6-12;1-10-8-11(2)23-18-15(10)14-9-22-17(16(14)25-18)24-13-6-4-12(5-7-13)19(3,20)21;1-10-13-15-16(24-18(13)21-11(2)14(10)19)17(22-23(15)3)20-9-12-7-5-4-6-8-12;1-10-14-13-9-21-17(20-8-12-6-4-3-5-7-12)16(13)23-18(14)22-11(2)15(10)19;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)22-17)20-12-4-6-21(3)7-5-12;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)21-17)20-12-6-4-3-5-7-12;1-8-12-11-7-19-15(18-6-10-4-3-5-21-10)14(11)22-16(12)20-9(2)13(8)17;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h9,14H,6-8,10-11H2,1-5H3,(H,22,24);5-8H,9H2,1-4H3,(H,21,23);8,12-13H,4-7,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,22);3-7H,8-9H2,1-2H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);8,12H,3-7,9H2,1-2H3,(H,18,20);3-5H,6-7H2,1-2H3,(H,18,19);4H,5H2,1-3H3
InChIKeyFRKJINHFVVVLBW-UHFFFAOYSA-N
XLogP38.76
TPSA376.42 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003027.79
LogP ≤ 538.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Analyze N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene with MolForge

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What is the IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 158119335) is N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is CC1=NCc2c1sc1nc(C)cc(C)c21.COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1.Cc1cc(C)c2c3c(sc2n1)C(NC1CCC(C(C)(F)F)CC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCN(C(=O)OC(C)(C)C)C1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCN(C)CC1)=NC3.Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1cccs1.
What is the InChIKey of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is FRKJINHFVVVLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.C19H19ClN4OS.C19H23F2N3S.C18H17ClN4S.C18H16ClN3S.C17H22N4S.C17H21N3S.C16H14ClN3S2.C12H12N2S/c1-12-9-13(2)23-19-16(12)15-10-22-18(17(15)28-19)24-14-7-6-8-25(11-14)20(26)27-21(3,4)5;1-10-14-16-17(26-19(14)22-11(2)15(10)20)18(23-24(16)3)21-9-12-5-7-13(25-4)8-6-12;1-10-8-11(2)23-18-15(10)14-9-22-17(16(14)25-18)24-13-6-4-12(5-7-13)19(3,20)21;1-10-13-15-16(24-18(13)21-11(2)14(10)19)17(22-23(15)3)20-9-12-7-5-4-6-8-12;1-10-14-13-9-21-17(20-8-12-6-4-3-5-7-12)16(13)23-18(14)22-11(2)15(10)19;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)22-17)20-12-4-6-21(3)7-5-12;1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)21-17)20-12-6-4-3-5-7-12;1-8-12-11-7-19-15(18-6-10-4-3-5-21-10)14(11)22-16(12)20-9(2)13(8)17;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h9,14H,6-8,10-11H2,1-5H3,(H,22,24);5-8H,9H2,1-4H3,(H,21,23);8,12-13H,4-7,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,22);3-7H,8-9H2,1-2H3,(H,20,21);8,12H,4-7,9H2,1-3H3,(H,18,20);8,12H,3-7,9H2,1-2H3,(H,18,20);3-5H,6-7H2,1-2H3,(H,18,19);4H,5H2,1-3H3.
What are the key properties of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 3027.79 g/mol, XLogP of 38.76, 16 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;tert-butyl 3-[(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]piperidine-1-carboxylate;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[4-(1,1-difluoroethyl)cyclohexyl]-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(1-methylpiperidin-4-yl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 158119335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).