1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C23H25N3O8 — CID 24517030

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(CCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25N3O8/c1-31-19-9-14(17(26(29)30)12-20(19)32-2)5-6-24-23(28)15-10-22(27)25(13-15)16-3-4-18-21(11-16)34-8-7-33-18/h3-4,9,11-12,15H,5-8,10,13H2,1-2H3,(H,24,28)
InChIKeyWNUOORDRWMJMGL-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.10
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 24517030) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID24517030
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(CCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25N3O8/c1-31-19-9-14(17(26(29)30)12-20(19)32-2)5-6-24-23(28)15-10-22(27)25(13-15)16-3-4-18-21(11-16)34-8-7-33-18/h3-4,9,11-12,15H,5-8,10,13H2,1-2H3,(H,24,28)
InChIKeyWNUOORDRWMJMGL-UHFFFAOYSA-N
XLogP2.10
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 27843502
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-thiophen-3-ylethyl)pyrrolidine-3-carboxamide
CID 46399903
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 39313018
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 43060252
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(3,4-dimethoxyphenyl)-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110614916
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 24517030) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cc(CCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WNUOORDRWMJMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-31-19-9-14(17(26(29)30)12-20(19)32-2)5-6-24-23(28)15-10-22(27)25(13-15)16-3-4-18-21(11-16)34-8-7-33-18/h3-4,9,11-12,15H,5-8,10,13H2,1-2H3,(H,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 471.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).