1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one

C21H30N6O6 — CID 54478156

IUPAC1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCNCCN(C(=O)C3CCC(=O)N3C(=O)C3CCC(=O)N3)CC2)N1
InChIInChI=1S/C21H30N6O6/c28-16-4-1-13(23-16)19(31)25-9-7-22-8-10-26(12-11-25)21(33)15-3-6-18(30)27(15)20(32)14-2-5-17(29)24-14/h13-15,22H,1-12H2,(H,23,28)(H,24,29)
InChIKeyXNBNQTKSFFQFJY-UHFFFAOYSA-N
MW462.51 g/mol
LogP-2.68
Rot. Bonds3

About 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one

1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one (PubChem CID 54478156) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one
PubChem CID54478156
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Name1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCNCCN(C(=O)C3CCC(=O)N3C(=O)C3CCC(=O)N3)CC2)N1
InChIInChI=1S/C21H30N6O6/c28-16-4-1-13(23-16)19(31)25-9-7-22-8-10-26(12-11-25)21(33)15-3-6-18(30)27(15)20(32)14-2-5-17(29)24-14/h13-15,22H,1-12H2,(H,23,28)(H,24,29)
InChIKeyXNBNQTKSFFQFJY-UHFFFAOYSA-N
XLogP-2.68
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one (CID 54478156) is 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCNCCN(C(=O)C3CCC(=O)N3C(=O)C3CCC(=O)N3)CC2)N1.
What is the InChIKey of 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is XNBNQTKSFFQFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O6/c28-16-4-1-13(23-16)19(31)25-9-7-22-8-10-26(12-11-25)21(33)15-3-6-18(30)27(15)20(32)14-2-5-17(29)24-14/h13-15,22H,1-12H2,(H,23,28)(H,24,29).
What are the key properties of 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one?
1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 462.51 g/mol, XLogP of -2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxopyrrolidine-2-carbonyl)-5-[4-(5-oxopyrrolidine-2-carbonyl)-1,4,7-triazonane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 54478156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).