4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile

C18H24N4O2 — CID 118794688

IUPAC4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile
SMILESCc1cccnc1CN1CCN(C(=O)C2(C#N)CCOCC2)CC1
InChIInChI=1S/C18H24N4O2/c1-15-3-2-6-20-16(15)13-21-7-9-22(10-8-21)17(23)18(14-19)4-11-24-12-5-18/h2-3,6H,4-5,7-13H2,1H3
InChIKeyIOBOONYBWURNIO-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.35
Rot. Bonds3

About 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile

4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 118794688) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile
PubChem CID118794688
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile
SMILESCc1cccnc1CN1CCN(C(=O)C2(C#N)CCOCC2)CC1
InChIInChI=1S/C18H24N4O2/c1-15-3-2-6-20-16(15)13-21-7-9-22(10-8-21)17(23)18(14-19)4-11-24-12-5-18/h2-3,6H,4-5,7-13H2,1H3
InChIKeyIOBOONYBWURNIO-UHFFFAOYSA-N
XLogP1.35
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile (CID 118794688) is 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile is Cc1cccnc1CN1CCN(C(=O)C2(C#N)CCOCC2)CC1.
What is the InChIKey of 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile?
The InChIKey is IOBOONYBWURNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-15-3-2-6-20-16(15)13-21-7-9-22(10-8-21)17(23)18(14-19)4-11-24-12-5-18/h2-3,6H,4-5,7-13H2,1H3.
What are the key properties of 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile?
4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile is sourced from PubChem (CID 118794688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).