3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C22H32N2O3 — CID 86274102

IUPAC3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCOc1cccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)c1
InChIInChI=1S/C22H32N2O3/c1-26-19-7-5-6-18(16-19)24-14-12-23(13-15-24)11-8-20-17-22(21(25)27-20)9-3-2-4-10-22/h5-7,16,20H,2-4,8-15,17H2,1H3
InChIKeyWJBZGNCNBGLYPK-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86274102) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86274102
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESCOc1cccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)c1
InChIInChI=1S/C22H32N2O3/c1-26-19-7-5-6-18(16-19)24-14-12-23(13-15-24)11-8-20-17-22(21(25)27-20)9-3-2-4-10-22/h5-7,16,20H,2-4,8-15,17H2,1H3
InChIKeyWJBZGNCNBGLYPK-UHFFFAOYSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86274102) is 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is COc1cccc(N2CCN(CCC3CC4(CCCCC4)C(=O)O3)CC2)c1.
What is the InChIKey of 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is WJBZGNCNBGLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-26-19-7-5-6-18(16-19)24-14-12-23(13-15-24)11-8-20-17-22(21(25)27-20)9-3-2-4-10-22/h5-7,16,20H,2-4,8-15,17H2,1H3.
What are the key properties of 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86274102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).