N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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

C136H145FN24O3S8 — CID 158712626

IUPACN-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(NCC3CC3)nn(C(=O)OC(C)(C)C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC(C)C)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1F)=NC3.Cc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C19H24N4O2S.C19H19N3OS.C19H19N3S.C18H16FN3S.C18H17N3S.C17H21N3S.C14H17N3S.C12H12N2S/c1-10-8-11(2)21-17-13(10)14-15(26-17)16(20-9-12-6-7-12)22-23(14)18(24)25-19(3,4)5;1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-4-6-14(7-5-11)9-20-18-17-15(10-21-18)16-12(2)8-13(3)22-19(16)23-17;1-10-7-11(2)22-18-15(10)13-9-21-17(16(13)23-18)20-8-12-5-3-4-6-14(12)19;1-11-8-12(2)21-18-15(11)14-10-20-17(16(14)22-18)19-9-13-6-4-3-5-7-13;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;1-7(2)16-13-12-10(6-15-13)11-8(3)5-9(4)17-14(11)18-12;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h8,12H,6-7,9H2,1-5H3,(H,20,22);4-8H,9-10H2,1-3H3,(H,20,21);4-8H,9-10H2,1-3H3,(H,20,21);3-7H,8-9H2,1-2H3,(H,20,21);3-8H,9-10H2,1-2H3,(H,19,20);8,12H,3-7,9H2,1-2H3,(H,18,20);5,7H,6H2,1-4H3,(H,15,16);4H,5H2,1-3H3
InChIKeyIIXMRIAIXVCSNA-UHFFFAOYSA-N
MW2439.35 g/mol
LogP31.68
Rot. Bonds14

About N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 158712626) has the molecular formula C136H145FN24O3S8 and a molecular weight of 2439.35 g/mol. Its IUPAC name is N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 CID158712626
Molecular FormulaC136H145FN24O3S8
Molecular Weight2439.35 g/mol
Exact Mass2436.97
IUPAC NameN-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(NCC3CC3)nn(C(=O)OC(C)(C)C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC(C)C)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1F)=NC3.Cc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C19H24N4O2S.C19H19N3OS.C19H19N3S.C18H16FN3S.C18H17N3S.C17H21N3S.C14H17N3S.C12H12N2S/c1-10-8-11(2)21-17-13(10)14-15(26-17)16(20-9-12-6-7-12)22-23(14)18(24)25-19(3,4)5;1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-4-6-14(7-5-11)9-20-18-17-15(10-21-18)16-12(2)8-13(3)22-19(16)23-17;1-10-7-11(2)22-18-15(10)13-9-21-17(16(13)23-18)20-8-12-5-3-4-6-14(12)19;1-11-8-12(2)21-18-15(11)14-10-20-17(16(14)22-18)19-9-13-6-4-3-5-7-13;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;1-7(2)16-13-12-10(6-15-13)11-8(3)5-9(4)17-14(11)18-12;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h8,12H,6-7,9H2,1-5H3,(H,20,22);4-8H,9-10H2,1-3H3,(H,20,21);4-8H,9-10H2,1-3H3,(H,20,21);3-7H,8-9H2,1-2H3,(H,20,21);3-8H,9-10H2,1-2H3,(H,19,20);8,12H,3-7,9H2,1-2H3,(H,18,20);5,7H,6H2,1-4H3,(H,15,16);4H,5H2,1-3H3
InChIKeyIIXMRIAIXVCSNA-UHFFFAOYSA-N
XLogP31.68
TPSA327.20 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds14
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002439.35
LogP ≤ 531.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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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Related Compounds

CID 158119335
CID 158119335
11-chloro-N-(cyclohexylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(3,5-dimethylphenyl)methyl]-10,12-dimethyl-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]-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-[(3,5-dimethylphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2,4-dimethylphenyl)methyl]-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-[(4-fluoro-3-methylphenyl)methyl]-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
CID 159204226
tert-butyl 2-[4-[(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]cyclohexyl]acetate;11-chloro-10,12-dimethyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene;3,10-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 160199017
tert-butyl 2-[[(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]pyrrolidine-1-carboxylate;N-(cyclopentylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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;10,12-dimethyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)cyclopropanecarboxamide;5,10,12-trimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 160338637
CID 160958970
CID 160958970
tert-butyl 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]piperidine-1-carboxylate;N-(cyclohexylmethyl)-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;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(4-methoxyphenyl)methyl]-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;3,10,12-trimethyl-N-[(4-methylphenyl)methyl]-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 161163347
CID 161558632
CID 161558632

Frequently Asked Questions

What is the IUPAC name of N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 158712626) is N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(NCC3CC3)nn(C(=O)OC(C)(C)C)c12.Cc1cc(C)c2c3c(sc2n1)C(NC(C)C)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCc1ccccc1F)=NC3.Cc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.
What is the InChIKey of N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 IIXMRIAIXVCSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.C19H19N3OS.C19H19N3S.C18H16FN3S.C18H17N3S.C17H21N3S.C14H17N3S.C12H12N2S/c1-10-8-11(2)21-17-13(10)14-15(26-17)16(20-9-12-6-7-12)22-23(14)18(24)25-19(3,4)5;1-11-8-12(2)22-19-16(11)15-10-21-18(17(15)24-19)20-9-13-4-6-14(23-3)7-5-13;1-11-4-6-14(7-5-11)9-20-18-17-15(10-21-18)16-12(2)8-13(3)22-19(16)23-17;1-10-7-11(2)22-18-15(10)13-9-21-17(16(13)23-18)20-8-12-5-3-4-6-14(12)19;1-11-8-12(2)21-18-15(11)14-10-20-17(16(14)22-18)19-9-13-6-4-3-5-7-13;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;1-7(2)16-13-12-10(6-15-13)11-8(3)5-9(4)17-14(11)18-12;1-6-4-7(2)14-12-10(6)9-5-13-8(3)11(9)15-12/h8,12H,6-7,9H2,1-5H3,(H,20,22);4-8H,9-10H2,1-3H3,(H,20,21);4-8H,9-10H2,1-3H3,(H,20,21);3-7H,8-9H2,1-2H3,(H,20,21);3-8H,9-10H2,1-2H3,(H,19,20);8,12H,3-7,9H2,1-2H3,(H,18,20);5,7H,6H2,1-4H3,(H,15,16);4H,5H2,1-3H3.
What are the key properties of N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 2439.35 g/mol, XLogP of 31.68, 14 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;tert-butyl 5-(cyclopropylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-3-carboxylate;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;10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-propan-2-yl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-[(2-fluorophenyl)methyl]-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-methoxyphenyl)methyl]-10,12-dimethyl-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 158712626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).