3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one

C23H27N3O3 — CID 53167324

IUPAC3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one
SMILESCCn1ccc2oc(C)c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2c1=O
InChIInChI=1S/C23H27N3O3/c1-5-24-9-8-19-21(23(24)28)20(17(4)29-19)22(27)26-12-10-25(11-13-26)18-14-15(2)6-7-16(18)3/h6-9,14H,5,10-13H2,1-4H3
InChIKeyITKNIWWSGFWADK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.50
Rot. Bonds3

About 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one

3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one (PubChem CID 53167324) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one
PubChem CID53167324
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one
SMILESCCn1ccc2oc(C)c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2c1=O
InChIInChI=1S/C23H27N3O3/c1-5-24-9-8-19-21(23(24)28)20(17(4)29-19)22(27)26-12-10-25(11-13-26)18-14-15(2)6-7-16(18)3/h6-9,14H,5,10-13H2,1-4H3
InChIKeyITKNIWWSGFWADK-UHFFFAOYSA-N
XLogP3.50
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one (CID 53167324) is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one is CCn1ccc2oc(C)c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2c1=O.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one?
The InChIKey is ITKNIWWSGFWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-24-9-8-19-21(23(24)28)20(17(4)29-19)22(27)26-12-10-25(11-13-26)18-14-15(2)6-7-16(18)3/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one?
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one has a molecular weight of 393.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethyl-2-methylfuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 53167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).