12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate

C112H152N22O13S6 — CID 158358645

About 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate

12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate (PubChem CID 158358645) has the molecular formula C112H152N22O13S6 and a molecular weight of 2206.99 g/mol. Its IUPAC name is 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate.

Molecular Properties

• Compound Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate
• PubChem CID: 158358645
• Molecular Formula: C112H152N22O13S6
• Molecular Weight: 2206.99 g/mol
• Exact Mass: 2205.02
• IUPAC Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate
• SMILES: CCOC(=O)C1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(NC4CCC(N)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)O)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(C(=O)O)CC4)CC1
• InChI: InChI=1S/C20H28N4O2S.C20H27N3O3S.2C18H24N4O2S.C18H26N4OS.C18H23N3O3S/c1-4-26-20(25)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)23-12-5-7-13(8-6-12)24(2)3;1-4-25-20(24)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)26-13-7-5-12(6-8-13)23(2)3;1-22(2)11-5-3-10(4-6-11)21-16-15-14-12(18(23)24)7-8-13(14)25-17(15)20-9-19-16;1-2-24-18(23)12-7-8-13-14(12)15-16(20-9-21-17(15)25-13)22-11-5-3-10(19)4-6-11;1-22(2)13-6-4-12(5-7-13)21-17-16-15-11(9-23)3-8-14(15)24-18(16)20-10-19-17;1-21(2)10-3-5-11(6-4-10)24-16-15-14-12(18(22)23)7-8-13(14)25-17(15)20-9-19-16/h11-14H,4-10H2,1-3H3,(H,21,22,23);11-14H,4-10H2,1-3H3;9-12H,3-8H2,1-2H3,(H,23,24)(H,19,20,21);9-12H,2-8,19H2,1H3,(H,20,21,22);10-13,23H,3-9H2,1-2H3,(H,19,20,21);9-12H,3-8H2,1-2H3,(H,22,23)
• InChIKey: GTEPTFNMDPQJNZ-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 437.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2206.99
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate?

The IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate (CID 158358645) is 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate.

What is the SMILES notation for 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate?

The canonical SMILES for 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate is CCOC(=O)C1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(NC4CCC(N)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)O)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CO)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(C(=O)O)CC4)CC1.

What is the InChIKey of 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate?

The InChIKey is GTEPTFNMDPQJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.C20H27N3O3S.2C18H24N4O2S.C18H26N4OS.C18H23N3O3S/c1-4-26-20(25)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)23-12-5-7-13(8-6-12)24(2)3;1-4-25-20(24)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)26-13-7-5-12(6-8-13)23(2)3;1-22(2)11-5-3-10(4-6-11)21-16-15-14-12(18(23)24)7-8-13(14)25-17(15)20-9-19-16;1-2-24-18(23)12-7-8-13-14(12)15-16(20-9-21-17(15)25-13)22-11-5-3-10(19)4-6-11;1-22(2)13-6-4-12(5-7-13)21-17-16-15-11(9-23)3-8-14(15)24-18(16)20-10-19-17;1-21(2)10-3-5-11(6-4-10)24-16-15-14-12(18(22)23)7-8-13(14)25-17(15)20-9-19-16/h11-14H,4-10H2,1-3H3,(H,21,22,23);11-14H,4-10H2,1-3H3;9-12H,3-8H2,1-2H3,(H,23,24)(H,19,20,21);9-12H,2-8,19H2,1H3,(H,20,21,22);10-13,23H,3-9H2,1-2H3,(H,19,20,21);9-12H,3-8H2,1-2H3,(H,22,23).

What are the key properties of 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate?

12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate has a molecular weight of 2206.99 g/mol, XLogP of 19.22, 26 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;[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]methanol;12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylic acid;ethyl 12-[(4-aminocyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate is sourced from PubChem (CID 158358645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).