4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C22H28N2O4 — CID 20861483

IUPAC4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(N2CCN(C(=O)C3=C(C)C(=O)OC34CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-16-19(22(28-21(16)26)10-4-3-5-11-22)20(25)24-14-12-23(13-15-24)17-6-8-18(27-2)9-7-17/h6-9H,3-5,10-15H2,1-2H3
InChIKeyPHIGDNSDJGZKEH-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.92
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 20861483) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID20861483
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(N2CCN(C(=O)C3=C(C)C(=O)OC34CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-16-19(22(28-21(16)26)10-4-3-5-11-22)20(25)24-14-12-23(13-15-24)17-6-8-18(27-2)9-7-17/h6-9H,3-5,10-15H2,1-2H3
InChIKeyPHIGDNSDJGZKEH-UHFFFAOYSA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 10715343
8-acetyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757831
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211150
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
4-(4-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6460818
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(4,5-dimethyl-1,2-oxazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856418
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2164712
8-acetyl-4-(4-cyclohexylpiperazine-1-carbonyl)-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 50757802

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 20861483) is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is COc1ccc(N2CCN(C(=O)C3=C(C)C(=O)OC34CCCCC4)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is PHIGDNSDJGZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16-19(22(28-21(16)26)10-4-3-5-11-22)20(25)24-14-12-23(13-15-24)17-6-8-18(27-2)9-7-17/h6-9H,3-5,10-15H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 384.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20861483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).