3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C54H70N12OS2 — CID 164524719

About 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 164524719) has the molecular formula C54H70N12OS2 and a molecular weight of 967.37 g/mol. Its IUPAC name is 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

• Compound Name: 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• PubChem CID: 164524719
• Molecular Formula: C54H70N12OS2
• Molecular Weight: 967.37 g/mol
• Exact Mass: 966.52
• IUPAC Name: 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• SMILES: CCCCc1nc2c(N)nc3ccsc3c2n1Cc1cccc(CN(CC)CCCCCCc2nc3c(N)nc4ccsc4c3n2Cc2cccc(CN3CCN(CCN4CCOCC4)CC3)c2)c1
• InChI: InChI=1S/C54H70N12OS2/c1-3-5-16-45-59-47-49(51-43(18-31-68-51)57-53(47)55)65(45)37-41-14-10-12-39(33-41)35-61(4-2)20-9-7-6-8-17-46-60-48-50(52-44(19-32-69-52)58-54(48)56)66(46)38-42-15-11-13-40(34-42)36-64-25-23-62(24-26-64)21-22-63-27-29-67-30-28-63/h10-15,18-19,31-34H,3-9,16-17,20-30,35-38H2,1-2H3,(H2,55,57)(H2,56,58)
• InChIKey: WBMBKDPFXSBCPL-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 135.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.37
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The IUPAC name of 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 164524719) is 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

What is the SMILES notation for 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The canonical SMILES for 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3ccsc3c2n1Cc1cccc(CN(CC)CCCCCCc2nc3c(N)nc4ccsc4c3n2Cc2cccc(CN3CCN(CCN4CCOCC4)CC3)c2)c1.

What is the InChIKey of 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The InChIKey is WBMBKDPFXSBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N12OS2/c1-3-5-16-45-59-47-49(51-43(18-31-68-51)57-53(47)55)65(45)37-41-14-10-12-39(33-41)35-61(4-2)20-9-7-6-8-17-46-60-48-50(52-44(19-32-69-52)58-54(48)56)66(46)38-42-15-11-13-40(34-42)36-64-25-23-62(24-26-64)21-22-63-27-29-67-30-28-63/h10-15,18-19,31-34H,3-9,16-17,20-30,35-38H2,1-2H3,(H2,55,57)(H2,56,58).

What are the key properties of 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 967.37 g/mol, XLogP of 9.28, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[6-[7-amino-3-[[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]hexyl-ethylamino]methyl]phenyl]methyl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 164524719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).