11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide

C133H132Cl5FN28O2S8 — CID 160958970

IUPAC11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide
SMILESCOc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC(=O)C3CC3)nn(C)c12.Cc1cc(C)cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)c1.Cc1cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)ccc1F.Cc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1ccc2c3c(sc2n1)C(NC(C)C)=NC3.Cc1ccnc(Nc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)n1
InChIInChI=1S/C20H20ClN3S.C19H17ClFN3S.C19H18ClN3OS.C19H18ClN3S.C16H15ClN6S.C15H16N4OS.C13H15N3S.C12H13N3S/c1-10-5-11(2)7-14(6-10)8-22-19-18-15(9-23-19)16-12(3)17(21)13(4)24-20(16)25-18;1-9-6-12(4-5-14(9)21)7-22-18-17-13(8-23-18)15-10(2)16(20)11(3)24-19(15)25-17;1-10-15-14-9-22-18(17(14)25-19(15)23-11(2)16(10)20)21-8-12-4-6-13(24-3)7-5-12;1-10-4-6-13(7-5-10)8-21-18-17-14(9-22-18)15-11(2)16(20)12(3)23-19(15)24-17;1-7-5-6-18-16(19-7)21-14-13-12(23(4)22-14)10-8(2)11(17)9(3)20-15(10)24-13;1-7-6-8(2)16-15-10(7)11-12(21-15)13(18-19(11)3)17-14(20)9-4-5-9;1-7(2)15-12-11-10(6-14-12)9-5-4-8(3)16-13(9)17-11;1-6-5-7(2)13-12-9(6)10-11(16-12)8(3)14-15(10)4/h5-7H,8-9H2,1-4H3,(H,22,23);4-6H,7-8H2,1-3H3,(H,22,23);4-7H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3,(H,21,22);5-6H,1-4H3,(H,18,19,21,22);6,9H,4-5H2,1-3H3,(H,17,18,20);4-5,7H,6H2,1-3H3,(H,14,15);5H,1-4H3
InChIKeySWTNJEJKRIXQNO-UHFFFAOYSA-N
MW2607.51 g/mol
LogP33.26
Rot. Bonds14

About 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide

11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide (PubChem CID 160958970) has the molecular formula C133H132Cl5FN28O2S8 and a molecular weight of 2607.51 g/mol. Its IUPAC name is 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide.

Molecular Properties

Compound Name11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide
PubChem CID160958970
Molecular FormulaC133H132Cl5FN28O2S8
Molecular Weight2607.51 g/mol
Exact Mass2602.73
IUPAC Name11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide
SMILESCOc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC(=O)C3CC3)nn(C)c12.Cc1cc(C)cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)c1.Cc1cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)ccc1F.Cc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1ccc2c3c(sc2n1)C(NC(C)C)=NC3.Cc1ccnc(Nc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)n1
InChIInChI=1S/C20H20ClN3S.C19H17ClFN3S.C19H18ClN3OS.C19H18ClN3S.C16H15ClN6S.C15H16N4OS.C13H15N3S.C12H13N3S/c1-10-5-11(2)7-14(6-10)8-22-19-18-15(9-23-19)16-12(3)17(21)13(4)24-20(16)25-18;1-9-6-12(4-5-14(9)21)7-22-18-17-13(8-23-18)15-10(2)16(20)11(3)24-19(15)25-17;1-10-15-14-9-22-18(17(14)25-19(15)23-11(2)16(10)20)21-8-12-4-6-13(24-3)7-5-12;1-10-4-6-13(7-5-10)8-21-18-17-14(9-22-18)15-11(2)16(20)12(3)23-19(15)24-17;1-7-5-6-18-16(19-7)21-14-13-12(23(4)22-14)10-8(2)11(17)9(3)20-15(10)24-13;1-7-6-8(2)16-15-10(7)11-12(21-15)13(18-19(11)3)17-14(20)9-4-5-9;1-7(2)15-12-11-10(6-14-12)9-5-4-8(3)16-13(9)17-11;1-6-5-7(2)13-12-9(6)10-11(16-12)8(3)14-15(10)4/h5-7H,8-9H2,1-4H3,(H,22,23);4-6H,7-8H2,1-3H3,(H,22,23);4-7H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3,(H,21,22);5-6H,1-4H3,(H,18,19,21,22);6,9H,4-5H2,1-3H3,(H,17,18,20);4-5,7H,6H2,1-3H3,(H,14,15);5H,1-4H3
InChIKeySWTNJEJKRIXQNO-UHFFFAOYSA-N
XLogP33.26
TPSA354.67 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds14
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002607.51
LogP ≤ 533.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide?
The IUPAC name of 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide (CID 160958970) is 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide.
What is the SMILES notation for 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide?
The canonical SMILES for 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide is COc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1cc(C)c2c(n1)sc1c(C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NC(=O)C3CC3)nn(C)c12.Cc1cc(C)cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)c1.Cc1cc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)ccc1F.Cc1ccc(CNC2=NCc3c2sc2nc(C)c(Cl)c(C)c32)cc1.Cc1ccc2c3c(sc2n1)C(NC(C)C)=NC3.Cc1ccnc(Nc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)n1.
What is the InChIKey of 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide?
The InChIKey is SWTNJEJKRIXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3S.C19H17ClFN3S.C19H18ClN3OS.C19H18ClN3S.C16H15ClN6S.C15H16N4OS.C13H15N3S.C12H13N3S/c1-10-5-11(2)7-14(6-10)8-22-19-18-15(9-23-19)16-12(3)17(21)13(4)24-20(16)25-18;1-9-6-12(4-5-14(9)21)7-22-18-17-13(8-23-18)15-10(2)16(20)11(3)24-19(15)25-17;1-10-15-14-9-22-18(17(14)25-19(15)23-11(2)16(10)20)21-8-12-4-6-13(24-3)7-5-12;1-10-4-6-13(7-5-10)8-21-18-17-14(9-22-18)15-11(2)16(20)12(3)23-19(15)24-17;1-7-5-6-18-16(19-7)21-14-13-12(23(4)22-14)10-8(2)11(17)9(3)20-15(10)24-13;1-7-6-8(2)16-15-10(7)11-12(21-15)13(18-19(11)3)17-14(20)9-4-5-9;1-7(2)15-12-11-10(6-14-12)9-5-4-8(3)16-13(9)17-11;1-6-5-7(2)13-12-9(6)10-11(16-12)8(3)14-15(10)4/h5-7H,8-9H2,1-4H3,(H,22,23);4-6H,7-8H2,1-3H3,(H,22,23);4-7H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3,(H,21,22);5-6H,1-4H3,(H,18,19,21,22);6,9H,4-5H2,1-3H3,(H,17,18,20);4-5,7H,6H2,1-3H3,(H,14,15);5H,1-4H3.
What are the key properties of 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide?
11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide has a molecular weight of 2607.51 g/mol, XLogP of 33.26, 14 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-10,12-dimethyl-N-[(4-methylphenyl)methyl]-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-fluoro-3-methylphenyl)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;11-chloro-3,10,12-trimethyl-N-(4-methylpyrimidin-2-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10-methyl-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;3,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;N-(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)cyclopropanecarboxamide is sourced from PubChem (CID 160958970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).