(E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one

C58H64N8O7S — CID 171639253

About (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 171639253) has the molecular formula C58H64N8O7S and a molecular weight of 1017.27 g/mol. Its IUPAC name is (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 171639253
• Molecular Formula: C58H64N8O7S
• Molecular Weight: 1017.27 g/mol
• Exact Mass: 1016.46
• IUPAC Name: (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5nn(-c6ccccc6)cc5/C=C/C(=O)N5CCCCC5C)cc4C)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C58H64N8O7S/c1-4-56(67)66-52-20-15-44(36-51(52)50-19-16-45(37-53(50)66)55-14-10-34-74-55)38-59-23-26-69-28-30-71-32-33-72-31-29-70-27-25-63-40-48(60-62-63)41-73-54-21-17-46(35-42(54)2)58-47(39-65(61-58)49-12-6-5-7-13-49)18-22-57(68)64-24-9-8-11-43(64)3/h4-7,10,12-22,34-37,39-40,43,59H,1,8-9,11,23-33,38,41H2,2-3H3/b22-18+
• InChIKey: KSEBNJVNKYNDPE-RELWKKBWSA-N
• XLogP: 9.95
• TPSA: 149.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.27
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 171639253) is (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one is C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5nn(-c6ccccc6)cc5/C=C/C(=O)N5CCCCC5C)cc4C)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The InChIKey is KSEBNJVNKYNDPE-RELWKKBWSA-N. The full InChI is InChI=1S/C58H64N8O7S/c1-4-56(67)66-52-20-15-44(36-51(52)50-19-16-45(37-53(50)66)55-14-10-34-74-55)38-59-23-26-69-28-30-71-32-33-72-31-29-70-27-25-63-40-48(60-62-63)41-73-54-21-17-46(35-42(54)2)58-47(39-65(61-58)49-12-6-5-7-13-49)18-22-57(68)64-24-9-8-11-43(64)3/h4-7,10,12-22,34-37,39-40,43,59H,1,8-9,11,23-33,38,41H2,2-3H3/b22-18+.

What are the key properties of (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one?

(E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 1017.27 g/mol, XLogP of 9.95, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-methylpiperidin-1-yl)-3-[3-[3-methyl-4-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).