4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile

C21H22N2O4 — CID 90629063

IUPAC4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)cc(=O)o1
InChIInChI=1S/C21H22N2O4/c1-15-12-19(13-21(25)26-15)27-18-8-10-23(11-9-18)20(24)7-6-16-2-4-17(14-22)5-3-16/h2-5,12-13,18H,6-11H2,1H3
InChIKeyPMWZMPDUFBTNIY-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.82
Rot. Bonds5

About 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 90629063) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID90629063
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)cc(=O)o1
InChIInChI=1S/C21H22N2O4/c1-15-12-19(13-21(25)26-15)27-18-8-10-23(11-9-18)20(24)7-6-16-2-4-17(14-22)5-3-16/h2-5,12-13,18H,6-11H2,1H3
InChIKeyPMWZMPDUFBTNIY-UHFFFAOYSA-N
XLogP2.82
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile (CID 90629063) is 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile is Cc1cc(OC2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)cc(=O)o1.
What is the InChIKey of 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is PMWZMPDUFBTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-12-19(13-21(25)26-15)27-18-8-10-23(11-9-18)20(24)7-6-16-2-4-17(14-22)5-3-16/h2-5,12-13,18H,6-11H2,1H3.
What are the key properties of 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 90629063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).