4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C27H25N3O3 — CID 110075902

IUPAC4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)C2Cc2cccc(-c3cccnc3)c2)oc2c(C)cccc12
InChIInChI=1S/C27H25N3O3/c1-17-6-3-10-22-18(2)25(33-24(17)22)27(32)30-13-12-29-26(31)23(30)15-19-7-4-8-20(14-19)21-9-5-11-28-16-21/h3-11,14,16,23H,12-13,15H2,1-2H3,(H,29,31)
InChIKeyLMIWTRZMUYUCNB-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.29
Rot. Bonds4

About 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110075902) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110075902
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)C2Cc2cccc(-c3cccnc3)c2)oc2c(C)cccc12
InChIInChI=1S/C27H25N3O3/c1-17-6-3-10-22-18(2)25(33-24(17)22)27(32)30-13-12-29-26(31)23(30)15-19-7-4-8-20(14-19)21-9-5-11-28-16-21/h3-11,14,16,23H,12-13,15H2,1-2H3,(H,29,31)
InChIKeyLMIWTRZMUYUCNB-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-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250472
(3R)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812013
4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110075899
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
(3S)-3-benzyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-2-one
CID 99928818
3-benzyl-4-(2-methyl-1-benzofuran-7-carbonyl)piperazin-2-one
CID 74236865
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250535
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812039
3-benzyl-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one
CID 74246405
4-[3-oxo-2-[(3-phenylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 110088305
(3S)-3-[[3-(3-fluorophenyl)phenyl]methyl]-4-(7-methylimidazo[1,2-a]pyridine-2-carbonyl)piperazin-2-one
CID 95811714
(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95813169

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110075902) is 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is Cc1c(C(=O)N2CCNC(=O)C2Cc2cccc(-c3cccnc3)c2)oc2c(C)cccc12.
What is the InChIKey of 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is LMIWTRZMUYUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-6-3-10-22-18(2)25(33-24(17)22)27(32)30-13-12-29-26(31)23(30)15-19-7-4-8-20(14-19)21-9-5-11-28-16-21/h3-11,14,16,23H,12-13,15H2,1-2H3,(H,29,31).
What are the key properties of 4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
4-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-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-(3,7-dimethyl-1-benzofuran-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110075902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).