[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate

C19H22N2O7 — CID 163731895

IUPAC[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate
SMILESCN(OC(=O)C1CCC#CCCC1)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C19H22N2O7/c1-20(28-19(26)14-8-5-3-2-4-6-9-14)15(22)10-7-11-18(25)27-21-16(23)12-13-17(21)24/h12-14H,3,5-11H2,1H3
InChIKeyLAGSRULXIXTKBV-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.04
Rot. Bonds6

About [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate

[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate (PubChem CID 163731895) 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] cyclooct-4-yne-1-carboxylate.

Molecular Properties

Compound Name[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate
PubChem CID163731895
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate
SMILESCN(OC(=O)C1CCC#CCCC1)C(=O)CCCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C19H22N2O7/c1-20(28-19(26)14-8-5-3-2-4-6-9-14)15(22)10-7-11-18(25)27-21-16(23)12-13-17(21)24/h12-14H,3,5-11H2,1H3
InChIKeyLAGSRULXIXTKBV-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(2,5-dioxopyrrol-1-yl) 5-[[2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]acetyl]oxy-methylamino]-5-oxopentanoate
CID 164050002

Frequently Asked Questions

What is the IUPAC name of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate?
The IUPAC name of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate (CID 163731895) is [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate.
What is the SMILES notation for [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate?
The canonical SMILES for [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate is CN(OC(=O)C1CCC#CCCC1)C(=O)CCCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate?
The InChIKey is LAGSRULXIXTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-20(28-19(26)14-8-5-3-2-4-6-9-14)15(22)10-7-11-18(25)27-21-16(23)12-13-17(21)24/h12-14H,3,5-11H2,1H3.
What are the key properties of [[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate?
[[5-(2,5-dioxopyrrol-1-yl)oxy-5-oxopentanoyl]-methylamino] cyclooct-4-yne-1-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 1.04, 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] cyclooct-4-yne-1-carboxylate is sourced from PubChem (CID 163731895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).