5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile

C20H19N3O3 — CID 133369997

IUPAC5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cn1
InChIInChI=1S/C20H19N3O3/c21-12-16-2-3-17(13-22-16)23-7-5-14(6-8-23)20(24)15-1-4-18-19(11-15)26-10-9-25-18/h1-4,11,13-14H,5-10H2
InChIKeyWGVYLSLFFJKWER-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.82
Rot. Bonds3

About 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile

5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 133369997) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID133369997
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cn1
InChIInChI=1S/C20H19N3O3/c21-12-16-2-3-17(13-22-16)23-7-5-14(6-8-23)20(24)15-1-4-18-19(11-15)26-10-9-25-18/h1-4,11,13-14H,5-10H2
InChIKeyWGVYLSLFFJKWER-UHFFFAOYSA-N
XLogP2.82
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile (CID 133369997) is 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cn1.
What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WGVYLSLFFJKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-12-16-2-3-17(13-22-16)23-7-5-14(6-8-23)20(24)15-1-4-18-19(11-15)26-10-9-25-18/h1-4,11,13-14H,5-10H2.
What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile?
5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133369997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).