1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C25H22N4O5 — CID 154833350

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccn1)c1cccc(NC(=O)C2CCN(c3ccc4c(c3)OCCO4)C2=O)c1
InChIInChI=1S/C25H22N4O5/c30-23(28-22-6-1-2-10-26-22)16-4-3-5-17(14-16)27-24(31)19-9-11-29(25(19)32)18-7-8-20-21(15-18)34-13-12-33-20/h1-8,10,14-15,19H,9,11-13H2,(H,27,31)(H,26,28,30)
InChIKeyQJRZKCZKNNDUMT-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.10
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 154833350) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID154833350
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccn1)c1cccc(NC(=O)C2CCN(c3ccc4c(c3)OCCO4)C2=O)c1
InChIInChI=1S/C25H22N4O5/c30-23(28-22-6-1-2-10-26-22)16-4-3-5-17(14-16)27-24(31)19-9-11-29(25(19)32)18-7-8-20-21(15-18)34-13-12-33-20/h1-8,10,14-15,19H,9,11-13H2,(H,27,31)(H,26,28,30)
InChIKeyQJRZKCZKNNDUMT-UHFFFAOYSA-N
XLogP3.10
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119942820
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-pyridin-2-ylbenzamide
CID 120799452
3-[(3-bromobenzoyl)amino]-N-pyridin-2-ylbenzamide
CID 3548444
N-(3-fluorophenyl)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46159323
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46461031
3-[(1-morpholin-4-ylcyclobutanecarbonyl)amino]-N-pyridin-2-ylbenzamide
CID 136519786
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042526
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28809956

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 154833350) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccccn1)c1cccc(NC(=O)C2CCN(c3ccc4c(c3)OCCO4)C2=O)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is QJRZKCZKNNDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c30-23(28-22-6-1-2-10-26-22)16-4-3-5-17(14-16)27-24(31)19-9-11-29(25(19)32)18-7-8-20-21(15-18)34-13-12-33-20/h1-8,10,14-15,19H,9,11-13H2,(H,27,31)(H,26,28,30).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-N-[3-(pyridin-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).