1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one

C23H22N2O6 — CID 171386257

IUPAC1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2=O)c1
InChIInChI=1S/C23H22N2O6/c1-29-18-4-2-3-16(11-18)13-24-9-10-25(14-21(24)26)22(27)15-30-19-7-5-17-6-8-23(28)31-20(17)12-19/h2-8,11-12H,9-10,13-15H2,1H3
InChIKeyPTEMUCKLUSLBEJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.05
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one

1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one (PubChem CID 171386257) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
PubChem CID171386257
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2=O)c1
InChIInChI=1S/C23H22N2O6/c1-29-18-4-2-3-16(11-18)13-24-9-10-25(14-21(24)26)22(27)15-30-19-7-5-17-6-8-23(28)31-20(17)12-19/h2-8,11-12H,9-10,13-15H2,1H3
InChIKeyPTEMUCKLUSLBEJ-UHFFFAOYSA-N
XLogP2.05
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70754693
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
4-(2-hydroxy-2-phenylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70714022
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
4-(2-methoxybutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70753862
4-[2-(5-aminotetrazol-1-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 86284780
4-[(3-methoxyphenyl)methyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 126423329
1-[(3-methoxyphenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
CID 118771406
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one (CID 171386257) is 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one is COc1cccc(CN2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one?
The InChIKey is PTEMUCKLUSLBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-29-18-4-2-3-16(11-18)13-24-9-10-25(14-21(24)26)22(27)15-30-19-7-5-17-6-8-23(28)31-20(17)12-19/h2-8,11-12H,9-10,13-15H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one?
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one has a molecular weight of 422.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one is sourced from PubChem (CID 171386257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).