2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate

C99H141N23O4S5 — CID 159365633

About 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate

2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate (PubChem CID 159365633) has the molecular formula C99H141N23O4S5 and a molecular weight of 1877.71 g/mol. Its IUPAC name is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate
• PubChem CID: 159365633
• Molecular Formula: C99H141N23O4S5
• Molecular Weight: 1877.71 g/mol
• Exact Mass: 1876.01
• IUPAC Name: 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate
• SMILES: CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC#N)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(N)=O)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CN2CCCC2)CC4)CC1.COC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21
• InChI: InChI=1S/C22H33N5S.C20H28N4O2S.C19H27N5OS.C19H25N5S.C19H28N4OS/c1-26(2)17-8-6-16(7-9-17)25-21-20-19-15(13-27-11-3-4-12-27)5-10-18(19)28-22(20)24-14-23-21;1-24(2)14-7-5-13(6-8-14)23-19-18-17-12(10-16(25)26-3)4-9-15(17)27-20(18)22-11-21-19;1-24(2)13-6-4-12(5-7-13)23-18-17-16-11(9-15(20)25)3-8-14(16)26-19(17)22-10-21-18;1-24(2)14-6-4-13(5-7-14)23-18-17-16-12(9-10-20)3-8-15(16)25-19(17)22-11-21-18;1-23(2)14-6-4-13(5-7-14)22-18-17-16-12(9-10-24)3-8-15(16)25-19(17)21-11-20-18/h14-17H,3-13H2,1-2H3,(H,23,24,25);11-14H,4-10H2,1-3H3,(H,21,22,23);10-13H,3-9H2,1-2H3,(H2,20,25)(H,21,22,23);11-14H,3-9H2,1-2H3,(H,21,22,23);11-14,24H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: LJCBVRLKQXSJEK-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 321.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1877.71
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate?

The IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate (CID 159365633) is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate.

What is the SMILES notation for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate?

The canonical SMILES for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate is CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC#N)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(N)=O)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CN2CCCC2)CC4)CC1.COC(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.

What is the InChIKey of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate?

The InChIKey is LJCBVRLKQXSJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S.C20H28N4O2S.C19H27N5OS.C19H25N5S.C19H28N4OS/c1-26(2)17-8-6-16(7-9-17)25-21-20-19-15(13-27-11-3-4-12-27)5-10-18(19)28-22(20)24-14-23-21;1-24(2)14-7-5-13(6-8-14)23-19-18-17-12(10-16(25)26-3)4-9-15(17)27-20(18)22-11-21-19;1-24(2)13-6-4-12(5-7-13)23-18-17-16-11(9-15(20)25)3-8-14(16)26-19(17)22-10-21-18;1-24(2)14-6-4-13(5-7-14)23-18-17-16-12(9-10-20)3-8-15(16)25-19(17)22-11-21-18;1-23(2)14-6-4-13(5-7-14)22-18-17-16-12(9-10-24)3-8-15(16)25-19(17)21-11-20-18/h14-17H,3-13H2,1-2H3,(H,23,24,25);11-14H,4-10H2,1-3H3,(H,21,22,23);10-13H,3-9H2,1-2H3,(H2,20,25)(H,21,22,23);11-14H,3-9H2,1-2H3,(H,21,22,23);11-14,24H,3-10H2,1-2H3,(H,20,21,22).

What are the key properties of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate?

2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate has a molecular weight of 1877.71 g/mol, XLogP of 17.86, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate is sourced from PubChem (CID 159365633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).