2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

C22H21N5O4 — CID 43060262

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)c1
InChIInChI=1S/C22H21N5O4/c23-12-15-3-4-24-20(9-15)25-5-7-26(8-6-25)22(29)16-10-21(28)27(13-16)17-1-2-18-19(11-17)31-14-30-18/h1-4,9,11,16H,5-8,10,13-14H2
InChIKeyRLLNGGHMOSKYRM-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.38
Rot. Bonds3

About 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 43060262) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID43060262
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)c1
InChIInChI=1S/C22H21N5O4/c23-12-15-3-4-24-20(9-15)25-5-7-26(8-6-25)22(29)16-10-21(28)27(13-16)17-1-2-18-19(11-17)31-14-30-18/h1-4,9,11,16H,5-8,10,13-14H2
InChIKeyRLLNGGHMOSKYRM-UHFFFAOYSA-N
XLogP1.38
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
3-[2-oxo-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 113191911
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108736983
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 121059919
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
1-(1,3-benzodioxol-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 43060095
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 43060262) is 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)c1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RLLNGGHMOSKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c23-12-15-3-4-24-20(9-15)25-5-7-26(8-6-25)22(29)16-10-21(28)27(13-16)17-1-2-18-19(11-17)31-14-30-18/h1-4,9,11,16H,5-8,10,13-14H2.
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 43060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).