4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H27N3O4 — CID 110075899

IUPAC4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C)ccc1OCC(=O)N1CCNC(=O)C1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H27N3O4/c1-18-8-9-23(24(13-18)32-2)33-17-25(30)29-12-11-28-26(31)22(29)15-19-5-3-6-20(14-19)21-7-4-10-27-16-21/h3-10,13-14,16,22H,11-12,15,17H2,1-2H3,(H,28,31)
InChIKeyVBASBPHEEJEQLM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.01
Rot. Bonds7

About 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110075899) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110075899
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCOc1cc(C)ccc1OCC(=O)N1CCNC(=O)C1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H27N3O4/c1-18-8-9-23(24(13-18)32-2)33-17-25(30)29-12-11-28-26(31)22(29)15-19-5-3-6-20(14-19)21-7-4-10-27-16-21/h3-10,13-14,16,22H,11-12,15,17H2,1-2H3,(H,28,31)
InChIKeyVBASBPHEEJEQLM-UHFFFAOYSA-N
XLogP3.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110075899) is 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is COc1cc(C)ccc1OCC(=O)N1CCNC(=O)C1Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is VBASBPHEEJEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-8-9-23(24(13-18)32-2)33-17-25(30)29-12-11-28-26(31)22(29)15-19-5-3-6-20(14-19)21-7-4-10-27-16-21/h3-10,13-14,16,22H,11-12,15,17H2,1-2H3,(H,28,31).
What are the key properties of 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110075899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).