3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C33H46N2O8 — CID 70879124

IUPAC3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1C(CCCOC(=O)CCCCCN2C(=O)C=CC2=O)C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C1C2
InChIInChI=1S/C33H46N2O8/c1-2-25-26(10-9-19-42-32(40)11-5-3-7-17-34-28(36)13-14-29(34)37)23-20-24(27(25)21-23)22-43-33(41)12-6-4-8-18-35-30(38)15-16-31(35)39/h13-16,23-27H,2-12,17-22H2,1H3
InChIKeyQRXGCKLLCMWCNT-UHFFFAOYSA-N
MW598.74 g/mol
LogP4.12
Rot. Bonds19

About 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 70879124) has the molecular formula C33H46N2O8 and a molecular weight of 598.74 g/mol. Its IUPAC name is 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID70879124
Molecular FormulaC33H46N2O8
Molecular Weight598.74 g/mol
Exact Mass598.33
IUPAC Name3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1C(CCCOC(=O)CCCCCN2C(=O)C=CC2=O)C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C1C2
InChIInChI=1S/C33H46N2O8/c1-2-25-26(10-9-19-42-32(40)11-5-3-7-17-34-28(36)13-14-29(34)37)23-20-24(27(25)21-23)22-43-33(41)12-6-4-8-18-35-30(38)15-16-31(35)39/h13-16,23-27H,2-12,17-22H2,1H3
InChIKeyQRXGCKLLCMWCNT-UHFFFAOYSA-N
XLogP4.12
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 70879124) is 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCC1C(CCCOC(=O)CCCCCN2C(=O)C=CC2=O)C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C1C2.
What is the InChIKey of 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is QRXGCKLLCMWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O8/c1-2-25-26(10-9-19-42-32(40)11-5-3-7-17-34-28(36)13-14-29(34)37)23-20-24(27(25)21-23)22-43-33(41)12-6-4-8-18-35-30(38)15-16-31(35)39/h13-16,23-27H,2-12,17-22H2,1H3.
What are the key properties of 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 598.74 g/mol, XLogP of 4.12, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-ethyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 70879124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).