1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone

C34H33BrClN5O3S — CID 91248478

About 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone

1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone (PubChem CID 91248478) has the molecular formula C34H33BrClN5O3S and a molecular weight of 707.09 g/mol. Its IUPAC name is 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone
• PubChem CID: 91248478
• Molecular Formula: C34H33BrClN5O3S
• Molecular Weight: 707.09 g/mol
• Exact Mass: 705.12
• IUPAC Name: 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Br)cc5c4Cc4c(O)n(-c5ccc(Cl)cc5)c(=S)n43)cc2)CC1
• InChI: InChI=1S/C34H33BrClN5O3S/c1-21(42)39-16-14-38(15-17-39)13-2-18-44-26-10-3-22(4-11-26)32-31-28(27-19-23(35)5-12-29(27)37-31)20-30-33(43)40(34(45)41(30)32)25-8-6-24(36)7-9-25/h3-12,19,32,37,43H,2,13-18,20H2,1H3
• InChIKey: OQRUCSKMGHZKHU-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 78.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.09
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone (CID 91248478) is 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Br)cc5c4Cc4c(O)n(-c5ccc(Cl)cc5)c(=S)n43)cc2)CC1.

What is the InChIKey of 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone?

The InChIKey is OQRUCSKMGHZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrClN5O3S/c1-21(42)39-16-14-38(15-17-39)13-2-18-44-26-10-3-22(4-11-26)32-31-28(27-19-23(35)5-12-29(27)37-31)20-30-33(43)40(34(45)41(30)32)25-8-6-24(36)7-9-25/h3-12,19,32,37,43H,2,13-18,20H2,1H3.

What are the key properties of 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 707.09 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91248478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).