[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate

C19H22N2O7 — CID 163623366

IUPAC[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCN(OC(=O)C1CC2C=CC1CC2)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C19H22N2O7/c1-20(28-19(26)14-11-12-5-7-13(14)8-6-12)15(22)3-2-4-18(25)27-21-16(23)9-10-17(21)24/h5,7,9-10,12-14H,2-4,6,8,11H2,1H3
InChIKeyHQAWCBNXTPOSPM-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.06
Rot. Bonds6

About [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate

[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 163623366) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID163623366
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCN(OC(=O)C1CC2C=CC1CC2)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C19H22N2O7/c1-20(28-19(26)14-11-12-5-7-13(14)8-6-12)15(22)3-2-4-18(25)27-21-16(23)9-10-17(21)24/h5,7,9-10,12-14H,2-4,6,8,11H2,1H3
InChIKeyHQAWCBNXTPOSPM-UHFFFAOYSA-N
XLogP1.06
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] (4Z)-cyclooct-4-ene-1-carboxylate
CID 163425031
[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] (4E)-cyclooct-4-ene-1-carboxylate
CID 163425032
[[5-(2,5-Dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-ene-1-carboxylate
CID 163425033
[[5-(2,5-Dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163508309
(2,5-dioxopyrrol-1-yl) 5-[[2-[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]acetyl]oxy-methylamino]-5-oxopentanoate
CID 164079123

Frequently Asked Questions

What is the IUPAC name of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 163623366) is [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate is CN(OC(=O)C1CC2C=CC1CC2)C(=O)CCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is HQAWCBNXTPOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-20(28-19(26)14-11-12-5-7-13(14)8-6-12)15(22)3-2-4-18(25)27-21-16(23)9-10-17(21)24/h5,7,9-10,12-14H,2-4,6,8,11H2,1H3.
What are the key properties of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate?
[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 163623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).