1-[(E)-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-enoyl]piperidine-2-carboxamide

C58H63N9O8S — CID 171638983

About 1-[(E)-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-enoyl]piperidine-2-carboxamide

1-[(E)-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-enoyl]piperidine-2-carboxamide (PubChem CID 171638983) has the molecular formula C58H63N9O8S and a molecular weight of 1046.26 g/mol. Its IUPAC name is 1-[(E)-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-enoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-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-enoyl]piperidine-2-carboxamide
• PubChem CID: 171638983
• Molecular Formula: C58H63N9O8S
• Molecular Weight: 1046.26 g/mol
• Exact Mass: 1045.45
• IUPAC Name: 1-[(E)-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-enoyl]piperidine-2-carboxamide
• SMILES: C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5nn(-c6ccccc6)cc5/C=C/C(=O)N5CCCCC5C(N)=O)cc4C)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C58H63N9O8S/c1-3-55(68)67-50-19-14-42(35-49(50)48-18-15-43(36-52(48)67)54-13-9-33-76-54)37-60-22-25-71-27-29-73-31-32-74-30-28-72-26-24-64-39-46(61-63-64)40-75-53-20-16-44(34-41(53)2)57-45(38-66(62-57)47-10-5-4-6-11-47)17-21-56(69)65-23-8-7-12-51(65)58(59)70/h3-6,9-11,13-21,33-36,38-39,51,60H,1,7-8,12,22-32,37,40H2,2H3,(H2,59,70)/b21-17+
• InChIKey: QZGFFFFGSSISIL-HEHNFIMWSA-N
• XLogP: 8.42
• TPSA: 192.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.26
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 1-[(E)-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-enoyl]piperidine-2-carboxamide?

The IUPAC name of 1-[(E)-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-enoyl]piperidine-2-carboxamide (CID 171638983) is 1-[(E)-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-enoyl]piperidine-2-carboxamide.

What is the SMILES notation for 1-[(E)-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-enoyl]piperidine-2-carboxamide?

The canonical SMILES for 1-[(E)-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-enoyl]piperidine-2-carboxamide is C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(-c5nn(-c6ccccc6)cc5/C=C/C(=O)N5CCCCC5C(N)=O)cc4C)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of 1-[(E)-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-enoyl]piperidine-2-carboxamide?

The InChIKey is QZGFFFFGSSISIL-HEHNFIMWSA-N. The full InChI is InChI=1S/C58H63N9O8S/c1-3-55(68)67-50-19-14-42(35-49(50)48-18-15-43(36-52(48)67)54-13-9-33-76-54)37-60-22-25-71-27-29-73-31-32-74-30-28-72-26-24-64-39-46(61-63-64)40-75-53-20-16-44(34-41(53)2)57-45(38-66(62-57)47-10-5-4-6-11-47)17-21-56(69)65-23-8-7-12-51(65)58(59)70/h3-6,9-11,13-21,33-36,38-39,51,60H,1,7-8,12,22-32,37,40H2,2H3,(H2,59,70)/b21-17+.

What are the key properties of 1-[(E)-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-enoyl]piperidine-2-carboxamide?

1-[(E)-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-enoyl]piperidine-2-carboxamide has a molecular weight of 1046.26 g/mol, XLogP of 8.42, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-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-enoyl]piperidine-2-carboxamide is sourced from PubChem (CID 171638983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).