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

C21H27N3O5 — CID 53063899

IUPAC1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccccc1CN1CCN(CC(=O)N2CCC3(CC2)OCCO3)C(=O)C1=O
InChIInChI=1S/C21H27N3O5/c1-16-4-2-3-5-17(16)14-23-10-11-24(20(27)19(23)26)15-18(25)22-8-6-21(7-9-22)28-12-13-29-21/h2-5H,6-15H2,1H3
InChIKeyOZAYHZDZJMAEPB-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-[(2-methylphenyl)methyl]piperazine-2,3-dione

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53063899) 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-[(2-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53063899
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-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccccc1CN1CCN(CC(=O)N2CCC3(CC2)OCCO3)C(=O)C1=O
InChIInChI=1S/C21H27N3O5/c1-16-4-2-3-5-17(16)14-23-10-11-24(20(27)19(23)26)15-18(25)22-8-6-21(7-9-22)28-12-13-29-21/h2-5H,6-15H2,1H3
InChIKeyOZAYHZDZJMAEPB-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-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-[(2-methylphenyl)methyl]piperazine-2,3-dione (CID 53063899) is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-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-[(2-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-[(2-methylphenyl)methyl]piperazine-2,3-dione is Cc1ccccc1CN1CCN(CC(=O)N2CCC3(CC2)OCCO3)C(=O)C1=O.
What is the InChIKey of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is OZAYHZDZJMAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-16-4-2-3-5-17(16)14-23-10-11-24(20(27)19(23)26)15-18(25)22-8-6-21(7-9-22)28-12-13-29-21/h2-5H,6-15H2,1H3.
What are the key properties of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-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-[(2-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).