N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride

C32H45Cl3N8O2S — CID 121410915

About N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride

N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride (PubChem CID 121410915) has the molecular formula C32H45Cl3N8O2S and a molecular weight of 712.19 g/mol. Its IUPAC name is N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride
• PubChem CID: 121410915
• Molecular Formula: C32H45Cl3N8O2S
• Molecular Weight: 712.19 g/mol
• Exact Mass: 710.25
• IUPAC Name: N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C(=O)CCCCCN)CC1)c1nnc(C)n1-2.Cl.Cl
• InChI: InChI=1S/C32H43ClN8O2S.2ClH/c1-21-22(2)44-32-29(21)30(24-9-11-25(33)12-10-24)36-26(31-38-37-23(3)41(31)32)20-27(42)35-14-7-15-39-16-18-40(19-17-39)28(43)8-5-4-6-13-34;;/h9-12,26H,4-8,13-20,34H2,1-3H3,(H,35,42);2*1H/t26-;;/m0../s1
• InChIKey: GECUQGATULVCFK-ROPHLPQBSA-N
• XLogP: 5.20
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.19
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride?

The IUPAC name of N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride (CID 121410915) is N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride.

What is the SMILES notation for N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride?

The canonical SMILES for N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C(=O)CCCCCN)CC1)c1nnc(C)n1-2.Cl.Cl.

What is the InChIKey of N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride?

The InChIKey is GECUQGATULVCFK-ROPHLPQBSA-N. The full InChI is InChI=1S/C32H43ClN8O2S.2ClH/c1-21-22(2)44-32-29(21)30(24-9-11-25(33)12-10-24)36-26(31-38-37-23(3)41(31)32)20-27(42)35-14-7-15-39-16-18-40(19-17-39)28(43)8-5-4-6-13-34;;/h9-12,26H,4-8,13-20,34H2,1-3H3,(H,35,42);2*1H/t26-;;/m0../s1.

What are the key properties of N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride?

N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride has a molecular weight of 712.19 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(6-aminohexanoyl)piperazin-1-yl]propyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;dihydrochloride is sourced from PubChem (CID 121410915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).