2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone

C61H80Cl2N8O7S — CID 171638489

IUPAC2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(COC(CN5CCN(C(=O)CN(CC(C)C)CC(C)C)CC5)c5ccc(Cl)cc5Cl)cc4)nn3)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C61H80Cl2N8O7S/c1-6-71-57-18-11-48(34-55(57)53-16-12-49(35-58(53)71)60-8-7-33-79-60)37-64-19-25-73-27-29-75-31-32-76-30-28-74-26-24-70-40-51(65-66-70)44-77-52-14-9-47(10-15-52)43-78-59(54-17-13-50(62)36-56(54)63)41-67-20-22-69(23-21-67)61(72)42-68(38-45(2)3)39-46(4)5/h7-18,33-36,40,45-46,59,64H,6,19-32,37-39,41-44H2,1-5H3
InChIKeyNXZYTBBQHDIRSS-UHFFFAOYSA-N
MW1140.33 g/mol
LogP10.89
Rot. Bonds34

About 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone

2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 171638489) has the molecular formula C61H80Cl2N8O7S and a molecular weight of 1140.33 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID171638489
Molecular FormulaC61H80Cl2N8O7S
Molecular Weight1140.33 g/mol
Exact Mass1138.52
IUPAC Name2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(COC(CN5CCN(C(=O)CN(CC(C)C)CC(C)C)CC5)c5ccc(Cl)cc5Cl)cc4)nn3)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C61H80Cl2N8O7S/c1-6-71-57-18-11-48(34-55(57)53-16-12-49(35-58(53)71)60-8-7-33-79-60)37-64-19-25-73-27-29-75-31-32-76-30-28-74-26-24-70-40-51(65-66-70)44-77-52-14-9-47(10-15-52)43-78-59(54-17-13-50(62)36-56(54)63)41-67-20-22-69(23-21-67)61(72)42-68(38-45(2)3)39-46(4)5/h7-18,33-36,40,45-46,59,64H,6,19-32,37-39,41-44H2,1-5H3
InChIKeyNXZYTBBQHDIRSS-UHFFFAOYSA-N
XLogP10.89
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.33
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone (CID 171638489) is 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(COC(CN5CCN(C(=O)CN(CC(C)C)CC(C)C)CC5)c5ccc(Cl)cc5Cl)cc4)nn3)cc2c2ccc(-c3cccs3)cc21.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is NXZYTBBQHDIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80Cl2N8O7S/c1-6-71-57-18-11-48(34-55(57)53-16-12-49(35-58(53)71)60-8-7-33-79-60)37-64-19-25-73-27-29-75-31-32-76-30-28-74-26-24-70-40-51(65-66-70)44-77-52-14-9-47(10-15-52)43-78-59(54-17-13-50(62)36-56(54)63)41-67-20-22-69(23-21-67)61(72)42-68(38-45(2)3)39-46(4)5/h7-18,33-36,40,45-46,59,64H,6,19-32,37-39,41-44H2,1-5H3.
What are the key properties of 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone?
2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 1140.33 g/mol, XLogP of 10.89, 34 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-[[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171638489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).