2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C108H119N25O4S8 — CID 162097792

IUPAC2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c(OC)c1.COc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)cn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3csc(C)n3)nn(C)c12.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1.Cc1csc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)n1
InChIInChI=1S/C20H22N4O2S.C19H20N4S.C19H25N3OS.C18H18N4OS.2C16H17N5S2/c1-11-8-12(2)22-20-16(11)17-18(27-20)19(23-24(17)3)21-10-13-6-7-14(25-4)9-15(13)26-5;1-11-5-7-14(8-6-11)10-20-18-17-16(23(4)22-18)15-12(2)9-13(3)21-19(15)24-17;1-12-10-13(2)20-19-16(12)17-18(24-19)15(11-22(17)8-9-23)21-14-6-4-3-5-7-14;1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12;1-8-5-9(2)18-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-7-22-10(3)19-11;1-8-5-9(2)19-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-18-10(3)7-22-11/h6-9H,10H2,1-5H3,(H,21,23);5-9H,10H2,1-4H3,(H,20,22);10-11,14,21,23H,3-9H2,1-2H3;4-9H,10H2,1-3H3,(H,19,21);2*5,7H,6H2,1-4H3,(H,17,20)
InChIKeyZEMFNFWMETWQHT-UHFFFAOYSA-N
MW2087.85 g/mol
LogP26.22
Rot. Bonds22

About 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 162097792) has the molecular formula C108H119N25O4S8 and a molecular weight of 2087.85 g/mol. Its IUPAC name is 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID162097792
Molecular FormulaC108H119N25O4S8
Molecular Weight2087.85 g/mol
Exact Mass2085.76
IUPAC Name2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCOc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c(OC)c1.COc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)cn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3csc(C)n3)nn(C)c12.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1.Cc1csc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)n1
InChIInChI=1S/C20H22N4O2S.C19H20N4S.C19H25N3OS.C18H18N4OS.2C16H17N5S2/c1-11-8-12(2)22-20-16(11)17-18(27-20)19(23-24(17)3)21-10-13-6-7-14(25-4)9-15(13)26-5;1-11-5-7-14(8-6-11)10-20-18-17-16(23(4)22-18)15-12(2)9-13(3)21-19(15)24-17;1-12-10-13(2)20-19-16(12)17-18(24-19)15(11-22(17)8-9-23)21-14-6-4-3-5-7-14;1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12;1-8-5-9(2)18-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-7-22-10(3)19-11;1-8-5-9(2)19-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-18-10(3)7-22-11/h6-9H,10H2,1-5H3,(H,21,23);5-9H,10H2,1-4H3,(H,20,22);10-11,14,21,23H,3-9H2,1-2H3;4-9H,10H2,1-3H3,(H,19,21);2*5,7H,6H2,1-4H3,(H,17,20)
InChIKeyZEMFNFWMETWQHT-UHFFFAOYSA-N
XLogP26.22
TPSA317.25 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.85
LogP ≤ 526.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Related Compounds

N-benzyl-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;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-[(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-[(2-fluorophenyl)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-[(2,4-dimethoxyphenyl)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]-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
CID 157292026
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;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-cyclobutyl-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;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 158629518
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;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;N-[(4-ethynyl-3-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-(1H-indol-5-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;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;3,10,12-trimethyl-N-[(1-methylindol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 158715406
CID 161558632
CID 161558632
2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 161822260
CID 161851567
CID 161851567

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 162097792) is 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is COc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)c(OC)c1.COc1ccc(CNc2nn(C)c3c2sc2nc(C)ccc23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCCCC3)cn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3csc(C)n3)nn(C)c12.Cc1ccc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1.Cc1csc(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)n1.
What is the InChIKey of 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is ZEMFNFWMETWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.C19H20N4S.C19H25N3OS.C18H18N4OS.2C16H17N5S2/c1-11-8-12(2)22-20-16(11)17-18(27-20)19(23-24(17)3)21-10-13-6-7-14(25-4)9-15(13)26-5;1-11-5-7-14(8-6-11)10-20-18-17-16(23(4)22-18)15-12(2)9-13(3)21-19(15)24-17;1-12-10-13(2)20-19-16(12)17-18(24-19)15(11-22(17)8-9-23)21-14-6-4-3-5-7-14;1-11-4-9-14-15-16(24-18(14)20-11)17(21-22(15)2)19-10-12-5-7-13(23-3)8-6-12;1-8-5-9(2)18-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-7-22-10(3)19-11;1-8-5-9(2)19-16-12(8)13-14(23-16)15(20-21(13)4)17-6-11-18-10(3)7-22-11/h6-9H,10H2,1-5H3,(H,21,23);5-9H,10H2,1-4H3,(H,20,22);10-11,14,21,23H,3-9H2,1-2H3;4-9H,10H2,1-3H3,(H,19,21);2*5,7H,6H2,1-4H3,(H,17,20).
What are the key properties of 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2087.85 g/mol, XLogP of 26.22, 22 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexylamino)-10,12-dimethyl-7-thia-3,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-[(2,4-dimethoxyphenyl)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;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;3,10,12-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 162097792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).