10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C117H129N23O8S8 — CID 161463519

IUPAC10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(CC(=O)OC)c3c2sc2nc(C)cc(C)c23)cc1.C=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1.COCCn1nc(NCc2ccc(OC)cc2)c2sc3nc(C)cc(C)c3c21.COc1ccc(Cn2nc(N(C)C)c3sc4nc(C)cc(C)c4c32)cc1.Cc1ccc2c(n1)sc1c(NC(=O)c3ccccc3)nn(C)c12.Cc1ccc2c3c(sc2n1)C(NCCC(C)C)=NC3
InChIInChI=1S/C22H24N4O3S2.C22H26N4OS2.C21H24N4O2S.C20H22N4OS.C17H14N4OS.C15H19N3S/c1-13-10-14(2)24-22-18(13)19-20(30-22)21(25-26(19)12-17(27)29-3)23-11-15-6-8-16(9-7-15)31(4,5)28;1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27;1-13-11-14(2)23-21-17(13)18-19(28-21)20(24-25(18)9-10-26-3)22-12-15-5-7-16(27-4)8-6-15;1-12-10-13(2)21-20-16(12)17-18(26-20)19(23(3)4)22-24(17)11-14-6-8-15(25-5)9-7-14;1-10-8-9-12-13-14(23-17(12)18-10)15(20-21(13)2)19-16(22)11-6-4-3-5-7-11;1-9(2)6-7-16-14-13-12(8-17-14)11-5-4-10(3)18-15(11)19-13/h6-10H,4,11-12H2,1-3,5H3,(H,23,25);7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25);5-8,11H,9-10,12H2,1-4H3,(H,22,24);6-10H,11H2,1-5H3;3-9H,1-2H3,(H,19,20,22);4-5,9H,6-8H2,1-3H3,(H,16,17)
InChIKeyWCCYEJMRZFCFJI-UHFFFAOYSA-N
MW2242.01 g/mol
LogP24.90
Rot. Bonds28

About 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-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-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 161463519) has the molecular formula C117H129N23O8S8 and a molecular weight of 2242.01 g/mol. Its IUPAC name is 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID161463519
Molecular FormulaC117H129N23O8S8
Molecular Weight2242.01 g/mol
Exact Mass2239.82
IUPAC Name10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(CC(=O)OC)c3c2sc2nc(C)cc(C)c23)cc1.C=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1.COCCn1nc(NCc2ccc(OC)cc2)c2sc3nc(C)cc(C)c3c21.COc1ccc(Cn2nc(N(C)C)c3sc4nc(C)cc(C)c4c32)cc1.Cc1ccc2c(n1)sc1c(NC(=O)c3ccccc3)nn(C)c12.Cc1ccc2c3c(sc2n1)C(NCCC(C)C)=NC3
InChIInChI=1S/C22H24N4O3S2.C22H26N4OS2.C21H24N4O2S.C20H22N4OS.C17H14N4OS.C15H19N3S/c1-13-10-14(2)24-22-18(13)19-20(30-22)21(25-26(19)12-17(27)29-3)23-11-15-6-8-16(9-7-15)31(4,5)28;1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27;1-13-11-14(2)23-21-17(13)18-19(28-21)20(24-25(18)9-10-26-3)22-12-15-5-7-16(27-4)8-6-15;1-12-10-13(2)21-20-16(12)17-18(26-20)19(23(3)4)22-24(17)11-14-6-8-15(25-5)9-7-14;1-10-8-9-12-13-14(23-17(12)18-10)15(20-21(13)2)19-16(22)11-6-4-3-5-7-11;1-9(2)6-7-16-14-13-12(8-17-14)11-5-4-10(3)18-15(11)19-13/h6-10H,4,11-12H2,1-3,5H3,(H,23,25);7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25);5-8,11H,9-10,12H2,1-4H3,(H,22,24);6-10H,11H2,1-5H3;3-9H,1-2H3,(H,19,20,22);4-5,9H,6-8H2,1-3H3,(H,16,17)
InChIKeyWCCYEJMRZFCFJI-UHFFFAOYSA-N
XLogP24.90
TPSA347.39 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.01
LogP ≤ 524.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 161463519) is 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is C=S(C)(=O)c1ccc(CNc2nn(CC(=O)OC)c3c2sc2nc(C)cc(C)c23)cc1.C=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1.COCCn1nc(NCc2ccc(OC)cc2)c2sc3nc(C)cc(C)c3c21.COc1ccc(Cn2nc(N(C)C)c3sc4nc(C)cc(C)c4c32)cc1.Cc1ccc2c(n1)sc1c(NC(=O)c3ccccc3)nn(C)c12.Cc1ccc2c3c(sc2n1)C(NCCC(C)C)=NC3.
What is the InChIKey of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is WCCYEJMRZFCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.C22H26N4OS2.C21H24N4O2S.C20H22N4OS.C17H14N4OS.C15H19N3S/c1-13-10-14(2)24-22-18(13)19-20(30-22)21(25-26(19)12-17(27)29-3)23-11-15-6-8-16(9-7-15)31(4,5)28;1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27;1-13-11-14(2)23-21-17(13)18-19(28-21)20(24-25(18)9-10-26-3)22-12-15-5-7-16(27-4)8-6-15;1-12-10-13(2)21-20-16(12)17-18(26-20)19(23(3)4)22-24(17)11-14-6-8-15(25-5)9-7-14;1-10-8-9-12-13-14(23-17(12)18-10)15(20-21(13)2)19-16(22)11-6-4-3-5-7-11;1-9(2)6-7-16-14-13-12(8-17-14)11-5-4-10(3)18-15(11)19-13/h6-10H,4,11-12H2,1-3,5H3,(H,23,25);7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25);5-8,11H,9-10,12H2,1-4H3,(H,22,24);6-10H,11H2,1-5H3;3-9H,1-2H3,(H,19,20,22);4-5,9H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-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-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2242.01 g/mol, XLogP of 24.90, 28 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)benzamide;3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;methyl 2-[10,12-dimethyl-5-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methylamino]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]acetate;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 161463519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).