(E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide

C58H73N9O7S — CID 171638156

About (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide

(E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide (PubChem CID 171638156) has the molecular formula C58H73N9O7S and a molecular weight of 1040.34 g/mol. Its IUPAC name is (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide
• PubChem CID: 171638156
• Molecular Formula: C58H73N9O7S
• Molecular Weight: 1040.34 g/mol
• Exact Mass: 1039.54
• IUPAC Name: (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)COc3ccc(-c4nn(-c5ccccc5)cc4/C=C/C(=O)N4CCCCC4C)cc3C)cc2c2ccc(-c3cccs3)cc21.NC=O
• InChI: InChI=1S/C57H70N8O6S.CH3NO/c1-4-63-52-20-15-44(36-51(52)50-19-16-45(37-53(50)63)55-14-10-34-72-55)38-60-23-26-67-28-30-69-32-33-70-31-29-68-27-25-62(59)40-48(58)41-71-54-21-17-46(35-42(54)2)57-47(39-65(61-57)49-12-6-5-7-13-49)18-22-56(66)64-24-9-8-11-43(64)3;2-1-3/h5-7,10,12-22,34-37,39-40,43,60H,4,8-9,11,23-33,38,41,58-59H2,1-3H3;1H,(H2,2,3)/b22-18+,48-40-
• InChIKey: CWLQMQKNSLQTRE-KFYWXLMYSA-N
• XLogP: 8.43
• TPSA: 199.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.34
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide?

The IUPAC name of (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide (CID 171638156) is (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide.

What is the SMILES notation for (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide?

The canonical SMILES for (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide is CCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)COc3ccc(-c4nn(-c5ccccc5)cc4/C=C/C(=O)N4CCCCC4C)cc3C)cc2c2ccc(-c3cccs3)cc21.NC=O.

What is the InChIKey of (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide?

The InChIKey is CWLQMQKNSLQTRE-KFYWXLMYSA-N. The full InChI is InChI=1S/C57H70N8O6S.CH3NO/c1-4-63-52-20-15-44(36-51(52)50-19-16-45(37-53(50)63)55-14-10-34-72-55)38-60-23-26-67-28-30-69-32-33-70-31-29-68-27-25-62(59)40-48(58)41-71-54-21-17-46(35-42(54)2)57-47(39-65(61-57)49-12-6-5-7-13-49)18-22-56(66)64-24-9-8-11-43(64)3;2-1-3/h5-7,10,12-22,34-37,39-40,43,60H,4,8-9,11,23-33,38,41,58-59H2,1-3H3;1H,(H2,2,3)/b22-18+,48-40-;.

What are the key properties of (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide?

(E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide has a molecular weight of 1040.34 g/mol, XLogP of 8.43, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]-3-methylphenyl]-1-phenylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one;formamide is sourced from PubChem (CID 171638156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).