1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone

C32H32ClN7OS — CID 168938771

About 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone

1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone (PubChem CID 168938771) has the molecular formula C32H32ClN7OS and a molecular weight of 598.18 g/mol. Its IUPAC name is 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone
• PubChem CID: 168938771
• Molecular Formula: C32H32ClN7OS
• Molecular Weight: 598.18 g/mol
• Exact Mass: 597.21
• IUPAC Name: 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(c3ccc(C#CCN)cc3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C32H32ClN7OS/c1-20-21(2)42-32-29(20)30(24-8-10-25(33)11-9-24)35-27(31-37-36-22(3)40(31)32)19-28(41)39-17-15-38(16-18-39)26-12-6-23(7-13-26)5-4-14-34/h6-13,27H,14-19,34H2,1-3H3/t27-/m0/s1
• InChIKey: NUVPAEGHUYMQEE-MHZLTWQESA-N
• XLogP: 4.85
• TPSA: 92.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone?

The IUPAC name of 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone (CID 168938771) is 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone.

What is the SMILES notation for 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone?

The canonical SMILES for 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(c3ccc(C#CCN)cc3)CC1)c1nnc(C)n1-2.

What is the InChIKey of 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone?

The InChIKey is NUVPAEGHUYMQEE-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32ClN7OS/c1-20-21(2)42-32-29(20)30(24-8-10-25(33)11-9-24)35-27(31-37-36-22(3)40(31)32)19-28(41)39-17-15-38(16-18-39)26-12-6-23(7-13-26)5-4-14-34/h6-13,27H,14-19,34H2,1-3H3/t27-/m0/s1.

What are the key properties of 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone?

1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone has a molecular weight of 598.18 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-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]ethanone is sourced from PubChem (CID 168938771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).