1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione

C21H27N3O5 — CID 53063986

IUPAC1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1cccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C(=O)C2=O)c1
InChIInChI=1S/C21H27N3O5/c1-16-3-2-4-17(13-16)14-23-9-10-24(20(27)19(23)26)15-18(25)22-7-5-21(6-8-22)28-11-12-29-21/h2-4,13H,5-12,14-15H2,1H3
InChIKeyDZZCCKCRLIYFND-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.53
Rot. Bonds4

About 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53063986) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53063986
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1cccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C(=O)C2=O)c1
InChIInChI=1S/C21H27N3O5/c1-16-3-2-4-17(13-16)14-23-9-10-24(20(27)19(23)26)15-18(25)22-7-5-21(6-8-22)28-11-12-29-21/h2-4,13H,5-12,14-15H2,1H3
InChIKeyDZZCCKCRLIYFND-UHFFFAOYSA-N
XLogP0.53
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
CID 53063732
1-[(4-chlorophenyl)methyl]-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]imidazolidin-2-one
CID 3236743
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063997
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
CID 53063951
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
CID 108961838
N-benzyl-N-methyl-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063930
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(3-methylphenyl)methoxy]phenyl]methanone
CID 43057730
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077346
1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
CID 53063791
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108985960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione (CID 53063986) is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione is Cc1cccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C(=O)C2=O)c1.
What is the InChIKey of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is DZZCCKCRLIYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-16-3-2-4-17(13-16)14-23-9-10-24(20(27)19(23)26)15-18(25)22-7-5-21(6-8-22)28-11-12-29-21/h2-4,13H,5-12,14-15H2,1H3.
What are the key properties of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione?
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 401.46 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).