2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile

C18H16N4O3 — CID 39796820

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)c1
InChIInChI=1S/C18H16N4O3/c19-9-13-3-4-20-17(8-13)21-5-6-22(18(23)11-21)10-14-1-2-15-16(7-14)25-12-24-15/h1-4,7-8H,5-6,10-12H2
InChIKeyZWXVLQNBBRYXMQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile

2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 39796820) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
PubChem CID39796820
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)c1
InChIInChI=1S/C18H16N4O3/c19-9-13-3-4-20-17(8-13)21-5-6-22(18(23)11-21)10-14-1-2-15-16(7-14)25-12-24-15/h1-4,7-8H,5-6,10-12H2
InChIKeyZWXVLQNBBRYXMQ-UHFFFAOYSA-N
XLogP1.53
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one
CID 56715508
1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one
CID 56742720
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
2-[4-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 43060262
1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
CID 77091740
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
CID 97127583
1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154888174
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile (CID 39796820) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is ZWXVLQNBBRYXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-9-13-3-4-20-17(8-13)21-5-6-22(18(23)11-21)10-14-1-2-15-16(7-14)25-12-24-15/h1-4,7-8H,5-6,10-12H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile?
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 39796820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).