(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

C57H70N8O6S — CID 171638157

IUPAC(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
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)COc3ccc(-c4nn(-c5ccccc5)cc4/C=C/C(=O)N4CCCCC4C)cc3C)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C57H70N8O6S/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/h5-7,10,12-22,34-37,39-40,43,60H,4,8-9,11,23-33,38,41,58-59H2,1-3H3/b22-18+,48-40-
InChIKeyQVBYJMGEIHUZOO-DKIWIVDQSA-N
MW995.30 g/mol
LogP9.33
Rot. Bonds27

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

(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 (PubChem CID 171638157) has the molecular formula C57H70N8O6S and a molecular weight of 995.30 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.

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
PubChem CID171638157
Molecular FormulaC57H70N8O6S
Molecular Weight995.30 g/mol
Exact Mass994.51
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
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)COc3ccc(-c4nn(-c5ccccc5)cc4/C=C/C(=O)N4CCCCC4C)cc3C)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C57H70N8O6S/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/h5-7,10,12-22,34-37,39-40,43,60H,4,8-9,11,23-33,38,41,58-59H2,1-3H3/b22-18+,48-40-
InChIKeyQVBYJMGEIHUZOO-DKIWIVDQSA-N
XLogP9.33
TPSA156.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.30
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (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 with MolForge

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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?
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 (CID 171638157) 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.
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?
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 is CCn1c2ccc(CNCCOCCOCCOCCOCCN(N)/C=C(\N)COc3ccc(-c4nn(-c5ccccc5)cc4/C=C/C(=O)N4CCCCC4C)cc3C)cc2c2ccc(-c3cccs3)cc21.
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?
The InChIKey is QVBYJMGEIHUZOO-DKIWIVDQSA-N. The full InChI is InChI=1S/C57H70N8O6S/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/h5-7,10,12-22,34-37,39-40,43,60H,4,8-9,11,23-33,38,41,58-59H2,1-3H3/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?
(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 has a molecular weight of 995.30 g/mol, XLogP of 9.33, 27 rotatable bonds, 3 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 171638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).