12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone

C108H154N24O9S5 — CID 159387883

About 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone

12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone (PubChem CID 159387883) has the molecular formula C108H154N24O9S5 and a molecular weight of 2092.91 g/mol. Its IUPAC name is 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone
• PubChem CID: 159387883
• Molecular Formula: C108H154N24O9S5
• Molecular Weight: 2092.91 g/mol
• Exact Mass: 2091.09
• IUPAC Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone
• SMILES: CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)NCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CCCC2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1
• InChI: InChI=1S/2C23H33N5O2S.C23H33N5OS.C20H29N5O2S.C19H26N4O2S/c2*1-27(2)16-6-4-15(5-7-16)26-22-21-20-14(11-19(30)28-10-9-17(29)12-28)3-8-18(20)31-23(21)25-13-24-22;1-27(2)17-8-6-16(7-9-17)26-22-21-20-15(13-19(29)28-11-3-4-12-28)5-10-18(20)30-23(21)25-14-24-22;1-25(2)13-5-3-12(4-6-13)24-18-17-16-14(19(27)21-9-10-26)7-8-15(16)28-20(17)23-11-22-18;1-23(2)13-6-4-12(5-7-13)22-18-17-16-11(9-15(24)25)3-8-14(16)26-19(17)21-10-20-18/h2*13-17,29H,3-12H2,1-2H3,(H,24,25,26);14-17H,3-13H2,1-2H3,(H,24,25,26);11-14,26H,3-10H2,1-2H3,(H,21,27)(H,22,23,24);10-13H,3-9H2,1-2H3,(H,24,25)(H,20,21,22)/t2*14?,15?,16?,17-;;;/m10.../s1
• InChIKey: LLSSEAAJGKVLSB-WVHNHBGRSA-N
• XLogP: 15.59
• TPSA: 393.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.91
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone (CID 159387883) is 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone is CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)NCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CCCC2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1.

What is the InChIKey of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone?

The InChIKey is LLSSEAAJGKVLSB-WVHNHBGRSA-N. The full InChI is InChI=1S/2C23H33N5O2S.C23H33N5OS.C20H29N5O2S.C19H26N4O2S/c2*1-27(2)16-6-4-15(5-7-16)26-22-21-20-14(11-19(30)28-10-9-17(29)12-28)3-8-18(20)31-23(21)25-13-24-22;1-27(2)17-8-6-16(7-9-17)26-22-21-20-15(13-19(29)28-11-3-4-12-28)5-10-18(20)30-23(21)25-14-24-22;1-25(2)13-5-3-12(4-6-13)24-18-17-16-14(19(27)21-9-10-26)7-8-15(16)28-20(17)23-11-22-18;1-23(2)13-6-4-12(5-7-13)22-18-17-16-11(9-15(24)25)3-8-14(16)26-19(17)21-10-20-18/h2*13-17,29H,3-12H2,1-2H3,(H,24,25,26);14-17H,3-13H2,1-2H3,(H,24,25,26);11-14,26H,3-10H2,1-2H3,(H,21,27)(H,22,23,24);10-13H,3-9H2,1-2H3,(H,24,25)(H,20,21,22)/t2*14?,15?,16?,17-;;;/m10.../s1.

What are the key properties of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone?

12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone has a molecular weight of 2092.91 g/mol, XLogP of 15.59, 26 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;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]acetic acid;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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 159387883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).