2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C45H51N7O9S — CID 170679711

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c1
InChIInChI=1S/C45H51N7O9S/c1-27(39-22-30(26-62-39)31-9-6-5-8-29(31)25-46-3)48-42-33-23-37(57-4)38(24-35(33)49-28(2)50-42)61-21-20-60-19-18-59-17-16-58-15-14-47-34-11-7-10-32-41(34)45(56)52(44(32)55)36-12-13-40(53)51-43(36)54/h5-11,22-24,26-27,36,46-47H,12-21,25H2,1-4H3,(H,48,49,50)(H,51,53,54)/t27-,36?/m1/s1
InChIKeyWLOMIKSQUKZDIJ-YEBNLHQGSA-N
MW866.01 g/mol
LogP5.51
Rot. Bonds22

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 170679711) has the molecular formula C45H51N7O9S and a molecular weight of 866.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID170679711
Molecular FormulaC45H51N7O9S
Molecular Weight866.01 g/mol
Exact Mass865.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c1
InChIInChI=1S/C45H51N7O9S/c1-27(39-22-30(26-62-39)31-9-6-5-8-29(31)25-46-3)48-42-33-23-37(57-4)38(24-35(33)49-28(2)50-42)61-21-20-60-19-18-59-17-16-58-15-14-47-34-11-7-10-32-41(34)45(56)52(44(32)55)36-12-13-40(53)51-43(36)54/h5-11,22-24,26-27,36,46-47H,12-21,25H2,1-4H3,(H,48,49,50)(H,51,53,54)/t27-,36?/m1/s1
InChIKeyWLOMIKSQUKZDIJ-YEBNLHQGSA-N
XLogP5.51
TPSA191.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.01
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 170679711) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is WLOMIKSQUKZDIJ-YEBNLHQGSA-N. The full InChI is InChI=1S/C45H51N7O9S/c1-27(39-22-30(26-62-39)31-9-6-5-8-29(31)25-46-3)48-42-33-23-37(57-4)38(24-35(33)49-28(2)50-42)61-21-20-60-19-18-59-17-16-58-15-14-47-34-11-7-10-32-41(34)45(56)52(44(32)55)36-12-13-40(53)51-43(36)54/h5-11,22-24,26-27,36,46-47H,12-21,25H2,1-4H3,(H,48,49,50)(H,51,53,54)/t27-,36?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 866.01 g/mol, XLogP of 5.51, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 170679711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).