5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione

C45H28N8O12 — CID 155606493

IUPAC5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C(=O)N1CCOCCOCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O
InChIInChI=1S/C45H28N8O12/c54-36-28-7-3-24(64-26-5-9-30-34(21-26)42(60)52(40(30)58)44-46-11-1-12-47-44)19-32(28)38(56)50(36)15-16-62-17-18-63-23-51-37(55)29-8-4-25(20-33(29)39(51)57)65-27-6-10-31-35(22-27)43(61)53(41(31)59)45-48-13-2-14-49-45/h1-14,19-22H,15-18,23H2
InChIKeyYKUMZYVOZXKCGL-UHFFFAOYSA-N
MW872.76 g/mol
LogP4.34
Rot. Bonds14

About 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione

5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione (PubChem CID 155606493) has the molecular formula C45H28N8O12 and a molecular weight of 872.76 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione
PubChem CID155606493
Molecular FormulaC45H28N8O12
Molecular Weight872.76 g/mol
Exact Mass872.18
IUPAC Name5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C(=O)N1CCOCCOCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O
InChIInChI=1S/C45H28N8O12/c54-36-28-7-3-24(64-26-5-9-30-34(21-26)42(60)52(40(30)58)44-46-11-1-12-47-44)19-32(28)38(56)50(36)15-16-62-17-18-63-23-51-37(55)29-8-4-25(20-33(29)39(51)57)65-27-6-10-31-35(22-27)43(61)53(41(31)59)45-48-13-2-14-49-45/h1-14,19-22H,15-18,23H2
InChIKeyYKUMZYVOZXKCGL-UHFFFAOYSA-N
XLogP4.34
TPSA238.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione (CID 155606493) is 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione is O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C(=O)N1CCOCCOCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C1=O.
What is the InChIKey of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione?
The InChIKey is YKUMZYVOZXKCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N8O12/c54-36-28-7-3-24(64-26-5-9-30-34(21-26)42(60)52(40(30)58)44-46-11-1-12-47-44)19-32(28)38(56)50(36)15-16-62-17-18-63-23-51-37(55)29-8-4-25(20-33(29)39(51)57)65-27-6-10-31-35(22-27)43(61)53(41(31)59)45-48-13-2-14-49-45/h1-14,19-22H,15-18,23H2.
What are the key properties of 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione?
5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione has a molecular weight of 872.76 g/mol, XLogP of 4.34, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-2-[2-[2-[[5-(1,3-dioxo-2-pyrimidin-2-ylisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]methoxy]ethoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155606493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).