4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

C27H25N3O3 — CID 110250472

IUPAC4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)C3Cc3cccc(-c4ccncc4)c3)c(C)c2c1
InChIInChI=1S/C27H25N3O3/c1-17-6-7-24-22(14-17)18(2)25(33-24)27(32)30-13-12-29-26(31)23(30)16-19-4-3-5-21(15-19)20-8-10-28-11-9-20/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,31)
InChIKeyXNDJQEWIAVJZEC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.29
Rot. Bonds4

About 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250472) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110250472
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)C3Cc3cccc(-c4ccncc4)c3)c(C)c2c1
InChIInChI=1S/C27H25N3O3/c1-17-6-7-24-22(14-17)18(2)25(33-24)27(32)30-13-12-29-26(31)23(30)16-19-4-3-5-21(15-19)20-8-10-28-11-9-20/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,31)
InChIKeyXNDJQEWIAVJZEC-UHFFFAOYSA-N
XLogP4.29
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110075902
(3R)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812013
(3S)-3-[[3-(3-fluorophenyl)phenyl]methyl]-4-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)piperazin-2-one
CID 95811714
4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110075899
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250535
(3S)-3-benzyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-2-one
CID 99928818
4-[3-oxo-2-[(3-phenylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 110088305
(3R)-3-benzyl-4-(2-fluoro-4-methylbenzoyl)piperazin-2-one
CID 29182015
3-benzyl-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one
CID 74246405
3-benzyl-4-(2-methyl-1-benzofuran-7-carbonyl)piperazin-2-one
CID 74236865
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
3-benzyl-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
CID 45229030

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110250472) is 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is Cc1ccc2oc(C(=O)N3CCNC(=O)C3Cc3cccc(-c4ccncc4)c3)c(C)c2c1.
What is the InChIKey of 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is XNDJQEWIAVJZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-6-7-24-22(14-17)18(2)25(33-24)27(32)30-13-12-29-26(31)23(30)16-19-4-3-5-21(15-19)20-8-10-28-11-9-20/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,31).
What are the key properties of 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).