8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C28H37N3O2 — CID 134534929

IUPAC8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(Cc5ccccc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C28H37N3O2/c1-23-7-9-25(10-8-23)31-19-17-29(18-20-31)14-11-26-21-28(27(32)33-26)12-15-30(16-13-28)22-24-5-3-2-4-6-24/h2-10,26H,11-22H2,1H3
InChIKeyQWTRNVUDPLLEAB-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.11
Rot. Bonds6

About 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534929) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534929
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(Cc5ccccc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C28H37N3O2/c1-23-7-9-25(10-8-23)31-19-17-29(18-20-31)14-11-26-21-28(27(32)33-26)12-15-30(16-13-28)22-24-5-3-2-4-6-24/h2-10,26H,11-22H2,1H3
InChIKeyQWTRNVUDPLLEAB-UHFFFAOYSA-N
XLogP4.11
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534929) is 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(Cc5ccccc5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is QWTRNVUDPLLEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-23-7-9-25(10-8-23)31-19-17-29(18-20-31)14-11-26-21-28(27(32)33-26)12-15-30(16-13-28)22-24-5-3-2-4-6-24/h2-10,26H,11-22H2,1H3.
What are the key properties of 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 447.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).