4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid

C110H140ClN23O3S5 — CID 157486667

About 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid

4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid (PubChem CID 157486667) has the molecular formula C110H140ClN23O3S5 and a molecular weight of 2028.28 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
• PubChem CID: 157486667
• Molecular Formula: C110H140ClN23O3S5
• Molecular Weight: 2028.28 g/mol
• Exact Mass: 2025.98
• IUPAC Name: 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
• SMILES: CN(CCC(=O)O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C25H29N5S.C24H29ClN4S.C23H29N5S.C19H27N5OS.C19H26N4O2S/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-29(13-12-16-4-2-5-17(25)14-16)19-10-8-18(9-11-19)28-23-22-20-6-3-7-21(20)30-24(22)27-15-26-23;1-28(14-12-16-5-2-3-13-24-16)18-10-8-17(9-11-18)27-22-21-19-6-4-7-20(19)29-23(21)26-15-25-22;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18;1-23(10-9-16(24)25)13-7-5-12(6-8-13)22-18-17-14-3-2-4-15(14)26-19(17)21-11-20-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);2,4-5,14-15,18-19H,3,6-13H2,1H3,(H,26,27,28);2-3,5,13,15,17-18H,4,6-12,14H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23);11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: BWUHJPPPJBRXFQ-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 314.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.28
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?

The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid (CID 157486667) is 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid.

What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?

The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid is CN(CCC(=O)O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?

The InChIKey is BWUHJPPPJBRXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S.C24H29ClN4S.C23H29N5S.C19H27N5OS.C19H26N4O2S/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-29(13-12-16-4-2-5-17(25)14-16)19-10-8-18(9-11-19)28-23-22-20-6-3-7-21(20)30-24(22)27-15-26-23;1-28(14-12-16-5-2-3-13-24-16)18-10-8-17(9-11-18)27-22-21-19-6-4-7-20(19)29-23(21)26-15-25-22;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18;1-23(10-9-16(24)25)13-7-5-12(6-8-13)22-18-17-14-3-2-4-15(14)26-19(17)21-11-20-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);2,4-5,14-15,18-19H,3,6-13H2,1H3,(H,26,27,28);2-3,5,13,15,17-18H,4,6-12,14H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23);11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22).

What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?

4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid has a molecular weight of 2028.28 g/mol, XLogP of 21.74, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 157486667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).