1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide

C20H25N3O5 — CID 43006162

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H25N3O5/c24-18-3-1-7-22(18)8-2-6-21-20(26)14-11-19(25)23(13-14)15-4-5-16-17(12-15)28-10-9-27-16/h4-5,12,14H,1-3,6-11,13H2,(H,21,26)
InChIKeyJEJIZJAFJPYHKS-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.94
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 43006162) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID43006162
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H25N3O5/c24-18-3-1-7-22(18)8-2-6-21-20(26)14-11-19(25)23(13-14)15-4-5-16-17(12-15)28-10-9-27-16/h4-5,12,14H,1-3,6-11,13H2,(H,21,26)
InChIKeyJEJIZJAFJPYHKS-UHFFFAOYSA-N
XLogP0.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7552232
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119391766
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 128940381
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylimidazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55958854
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 8747510
(3R)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 30892212
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide (CID 43006162) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide is O=C(NCCCN1CCCC1=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is JEJIZJAFJPYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c24-18-3-1-7-22(18)8-2-6-21-20(26)14-11-19(25)23(13-14)15-4-5-16-17(12-15)28-10-9-27-16/h4-5,12,14H,1-3,6-11,13H2,(H,21,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 43006162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).