4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile

C19H18N2O4 — CID 90628949

IUPAC4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile
SMILESCc1cc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc(=O)o1
InChIInChI=1S/C19H18N2O4/c1-13-10-17(11-18(22)24-13)25-16-6-8-21(9-7-16)19(23)15-4-2-14(12-20)3-5-15/h2-5,10-11,16H,6-9H2,1H3
InChIKeyWUCHEVQONTUTSI-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.50
Rot. Bonds3

About 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile

4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile (PubChem CID 90628949) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile
PubChem CID90628949
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile
SMILESCc1cc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc(=O)o1
InChIInChI=1S/C19H18N2O4/c1-13-10-17(11-18(22)24-13)25-16-6-8-21(9-7-16)19(23)15-4-2-14(12-20)3-5-15/h2-5,10-11,16H,6-9H2,1H3
InChIKeyWUCHEVQONTUTSI-UHFFFAOYSA-N
XLogP2.50
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile (CID 90628949) is 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile is Cc1cc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc(=O)o1.
What is the InChIKey of 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The InChIKey is WUCHEVQONTUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-10-17(11-18(22)24-13)25-16-6-8-21(9-7-16)19(23)15-4-2-14(12-20)3-5-15/h2-5,10-11,16H,6-9H2,1H3.
What are the key properties of 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile has a molecular weight of 338.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90628949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).