6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile

C18H17ClN2O2 — CID 10616298

IUPAC6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile
SMILESCC1CCN(c2cc(-c3ccc(Cl)cc3)oc(=O)c2C#N)CC1
InChIInChI=1S/C18H17ClN2O2/c1-12-6-8-21(9-7-12)16-10-17(23-18(22)15(16)11-20)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9H2,1H3
InChIKeyDGTLSDCBXRNUON-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.07
Rot. Bonds2

About 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile

6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile (PubChem CID 10616298) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile
PubChem CID10616298
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile
SMILESCC1CCN(c2cc(-c3ccc(Cl)cc3)oc(=O)c2C#N)CC1
InChIInChI=1S/C18H17ClN2O2/c1-12-6-8-21(9-7-12)16-10-17(23-18(22)15(16)11-20)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9H2,1H3
InChIKeyDGTLSDCBXRNUON-UHFFFAOYSA-N
XLogP4.07
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile (CID 10616298) is 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile is CC1CCN(c2cc(-c3ccc(Cl)cc3)oc(=O)c2C#N)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile?
The InChIKey is DGTLSDCBXRNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12-6-8-21(9-7-12)16-10-17(23-18(22)15(16)11-20)13-2-4-14(19)5-3-13/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile?
6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 10616298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).