5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione

C55H48N8O10 — CID 154981467

IUPAC5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione
SMILESCC(C)(CCCCOC(C)(C)CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O)OCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O
InChIInChI=1S/C55H48N8O10/c1-54(2,72-26-8-6-24-60-44(64)36-15-11-32(27-40(36)46(60)66)34-13-17-38-42(29-34)50(70)62(48(38)68)52-56-20-9-21-57-52)19-5-7-25-73-55(3,4)31-61-45(65)37-16-12-33(28-41(37)47(61)67)35-14-18-39-43(30-35)51(71)63(49(39)69)53-58-22-10-23-59-53/h9-18,20-23,27-30H,5-8,19,24-26,31H2,1-4H3
InChIKeyTUTQCDKYMOQDSS-UHFFFAOYSA-N
MW981.03 g/mol
LogP7.63
Rot. Bonds18

About 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione

5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione (PubChem CID 154981467) has the molecular formula C55H48N8O10 and a molecular weight of 981.03 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione
PubChem CID154981467
Molecular FormulaC55H48N8O10
Molecular Weight981.03 g/mol
Exact Mass980.35
IUPAC Name5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione
SMILESCC(C)(CCCCOC(C)(C)CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O)OCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O
InChIInChI=1S/C55H48N8O10/c1-54(2,72-26-8-6-24-60-44(64)36-15-11-32(27-40(36)46(60)66)34-13-17-38-42(29-34)50(70)62(48(38)68)52-56-20-9-21-57-52)19-5-7-25-73-55(3,4)31-61-45(65)37-16-12-33(28-41(37)47(61)67)35-14-18-39-43(30-35)51(71)63(49(39)69)53-58-22-10-23-59-53/h9-18,20-23,27-30H,5-8,19,24-26,31H2,1-4H3
InChIKeyTUTQCDKYMOQDSS-UHFFFAOYSA-N
XLogP7.63
TPSA219.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione (CID 154981467) is 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione is CC(C)(CCCCOC(C)(C)CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O)OCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O.
What is the InChIKey of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione?
The InChIKey is TUTQCDKYMOQDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N8O10/c1-54(2,72-26-8-6-24-60-44(64)36-15-11-32(27-40(36)46(60)66)34-13-17-38-42(29-34)50(70)62(48(38)68)52-56-20-9-21-57-52)19-5-7-25-73-55(3,4)31-61-45(65)37-16-12-33(28-41(37)47(61)67)35-14-18-39-43(30-35)51(71)63(49(39)69)53-58-22-10-23-59-53/h9-18,20-23,27-30H,5-8,19,24-26,31H2,1-4H3.
What are the key properties of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione?
5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione has a molecular weight of 981.03 g/mol, XLogP of 7.63, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-2-[4-[6-[1-[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)-1,3-dioxoisoindol-2-yl]-2-methylpropan-2-yl]oxy-2-methylhexan-2-yl]oxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 154981467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).