4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile

C18H19N3O3 — CID 71591057

IUPAC4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C18H19N3O3/c1-13-10-16(22)18(23)17(24-13)12-20-6-8-21(9-7-20)15-4-2-14(11-19)3-5-15/h2-5,10,23H,6-9,12H2,1H3
InChIKeyYHPYOKKRUHVYMV-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.85
Rot. Bonds3

About 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile

4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 71591057) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID71591057
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C18H19N3O3/c1-13-10-16(22)18(23)17(24-13)12-20-6-8-21(9-7-20)15-4-2-14(11-19)3-5-15/h2-5,10,23H,6-9,12H2,1H3
InChIKeyYHPYOKKRUHVYMV-UHFFFAOYSA-N
XLogP1.85
TPSA80.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 71591057) is 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile is Cc1cc(=O)c(O)c(CN2CCN(c3ccc(C#N)cc3)CC2)o1.
What is the InChIKey of 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is YHPYOKKRUHVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-10-16(22)18(23)17(24-13)12-20-6-8-21(9-7-20)15-4-2-14(11-19)3-5-15/h2-5,10,23H,6-9,12H2,1H3.
What are the key properties of 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile?
4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 71591057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).