N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C52H55FN8O13S — CID 138689200

IUPACN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C52H55FN8O13S/c53-42-30-37(8-10-38(42)34-28-41(48(54)57-31-34)32-7-9-39-33(27-32)13-15-56-49(39)64)75(68,69)60-36-4-1-3-35(29-36)58-46(63)14-17-70-19-21-72-23-25-74-26-24-73-22-20-71-18-16-55-43-6-2-5-40-47(43)52(67)61(51(40)66)44-11-12-45(62)59-50(44)65/h1-10,27-31,44,55,60H,11-26H2,(H2,54,57)(H,56,64)(H,58,63)(H,59,62,65)
InChIKeyZNNXMHVQXGGHLT-UHFFFAOYSA-N
MW1051.12 g/mol
LogP4.15
Rot. Bonds26

About N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 138689200) has the molecular formula C52H55FN8O13S and a molecular weight of 1051.12 g/mol. Its IUPAC name is N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID138689200
Molecular FormulaC52H55FN8O13S
Molecular Weight1051.12 g/mol
Exact Mass1050.36
IUPAC NameN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C52H55FN8O13S/c53-42-30-37(8-10-38(42)34-28-41(48(54)57-31-34)32-7-9-39-33(27-32)13-15-56-49(39)64)75(68,69)60-36-4-1-3-35(29-36)58-46(63)14-17-70-19-21-72-23-25-74-26-24-73-22-20-71-18-16-55-43-6-2-5-40-47(43)52(67)61(51(40)66)44-11-12-45(62)59-50(44)65/h1-10,27-31,44,55,60H,11-26H2,(H2,54,57)(H,56,64)(H,58,63)(H,59,62,65)
InChIKeyZNNXMHVQXGGHLT-UHFFFAOYSA-N
XLogP4.15
TPSA285.01 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.12
LogP ≤ 54.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 138689200) is N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is Nc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is ZNNXMHVQXGGHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN8O13S/c53-42-30-37(8-10-38(42)34-28-41(48(54)57-31-34)32-7-9-39-33(27-32)13-15-56-49(39)64)75(68,69)60-36-4-1-3-35(29-36)58-46(63)14-17-70-19-21-72-23-25-74-26-24-73-22-20-71-18-16-55-43-6-2-5-40-47(43)52(67)61(51(40)66)44-11-12-45(62)59-50(44)65/h1-10,27-31,44,55,60H,11-26H2,(H2,54,57)(H,56,64)(H,58,63)(H,59,62,65).
What are the key properties of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1051.12 g/mol, XLogP of 4.15, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 138689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).