3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

C23H27N3O4 — CID 56521144

IUPAC3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H27N3O4/c1-15-20-17(27)13-23(2,3)14-18(20)30-21(15)22(29)26-10-8-25(9-11-26)19(28)12-16-6-4-5-7-24-16/h4-7H,8-14H2,1-3H3
InChIKeyZURCWTHPSJIJIQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.67
Rot. Bonds3

About 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (PubChem CID 56521144) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
PubChem CID56521144
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H27N3O4/c1-15-20-17(27)13-23(2,3)14-18(20)30-21(15)22(29)26-10-8-25(9-11-26)19(28)12-16-6-4-5-7-24-16/h4-7H,8-14H2,1-3H3
InChIKeyZURCWTHPSJIJIQ-UHFFFAOYSA-N
XLogP2.67
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 55771774
3,6,6-trimethyl-2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
CID 87000693
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86898575
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134010
2-[3-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86946873
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (CID 56521144) is 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is ZURCWTHPSJIJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-20-17(27)13-23(2,3)14-18(20)30-21(15)22(29)26-10-8-25(9-11-26)19(28)12-16-6-4-5-7-24-16/h4-7H,8-14H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?
3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 409.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 56521144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).