3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide

C24H27N5O4 — CID 56860383

IUPAC3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide
SMILESO=C(CCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCCCn1nnc2ccccc21
InChIInChI=1S/C24H27N5O4/c30-22(25-12-3-13-29-19-5-2-1-4-18(19)27-28-29)8-10-24(11-9-23(31)26-24)15-17-6-7-20-21(14-17)33-16-32-20/h1-2,4-7,14H,3,8-13,15-16H2,(H,25,30)(H,26,31)
InChIKeyIHDGPSWEPVYLQX-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.34
Rot. Bonds9

About 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide

3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide (PubChem CID 56860383) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide
PubChem CID56860383
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide
SMILESO=C(CCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCCCn1nnc2ccccc21
InChIInChI=1S/C24H27N5O4/c30-22(25-12-3-13-29-19-5-2-1-4-18(19)27-28-29)8-10-24(11-9-23(31)26-24)15-17-6-7-20-21(14-17)33-16-32-20/h1-2,4-7,14H,3,8-13,15-16H2,(H,25,30)(H,26,31)
InChIKeyIHDGPSWEPVYLQX-UHFFFAOYSA-N
XLogP2.34
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42371762
3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 26341331
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45195292
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(benzotriazol-1-yl)acetamide
CID 23610176
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-[3-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42369963
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135907220
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42170235
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide (CID 56860383) is 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide is O=C(CCC1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCCCn1nnc2ccccc21.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The InChIKey is IHDGPSWEPVYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c30-22(25-12-3-13-29-19-5-2-1-4-18(19)27-28-29)8-10-24(11-9-23(31)26-24)15-17-6-7-20-21(14-17)33-16-32-20/h1-2,4-7,14H,3,8-13,15-16H2,(H,25,30)(H,26,31).
What are the key properties of 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide?
3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide has a molecular weight of 449.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide is sourced from PubChem (CID 56860383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).