2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C38H37N7O10 — CID 155090671

IUPAC2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(COc5ccc6oc(-c7ccc(=O)n(C)n7)nc6c5)nc4)c3C2=O)C1=O
InChIInChI=1S/C38H37N7O10/c1-43-32(46)13-10-30(37(43)49)45-36(48)26-4-3-5-27(34(26)38(45)50)39-14-15-51-16-17-52-18-19-53-25-7-6-23(40-21-25)22-54-24-8-11-31-29(20-24)41-35(55-31)28-9-12-33(47)44(2)42-28/h3-9,11-12,20-21,30,39H,10,13-19,22H2,1-2H3
InChIKeyMFISCMKIJJBAGA-UHFFFAOYSA-N
MW751.75 g/mol
LogP2.83
Rot. Bonds16

About 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 155090671) has the molecular formula C38H37N7O10 and a molecular weight of 751.75 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID155090671
Molecular FormulaC38H37N7O10
Molecular Weight751.75 g/mol
Exact Mass751.26
IUPAC Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(COc5ccc6oc(-c7ccc(=O)n(C)n7)nc6c5)nc4)c3C2=O)C1=O
InChIInChI=1S/C38H37N7O10/c1-43-32(46)13-10-30(37(43)49)45-36(48)26-4-3-5-27(34(26)38(45)50)39-14-15-51-16-17-52-18-19-53-25-7-6-23(40-21-25)22-54-24-8-11-31-29(20-24)41-35(55-31)28-9-12-33(47)44(2)42-28/h3-9,11-12,20-21,30,39H,10,13-19,22H2,1-2H3
InChIKeyMFISCMKIJJBAGA-UHFFFAOYSA-N
XLogP2.83
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 155090671) is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(COc5ccc6oc(-c7ccc(=O)n(C)n7)nc6c5)nc4)c3C2=O)C1=O.
What is the InChIKey of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is MFISCMKIJJBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O10/c1-43-32(46)13-10-30(37(43)49)45-36(48)26-4-3-5-27(34(26)38(45)50)39-14-15-51-16-17-52-18-19-53-25-7-6-23(40-21-25)22-54-24-8-11-31-29(20-24)41-35(55-31)28-9-12-33(47)44(2)42-28/h3-9,11-12,20-21,30,39H,10,13-19,22H2,1-2H3.
What are the key properties of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 751.75 g/mol, XLogP of 2.83, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155090671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).