[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

C25H25N3O4 — CID 31146910

IUPAC[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C25H25N3O4/c26-16-20-6-2-3-7-21(20)19-10-8-18(9-11-19)17-32-22(29)12-15-28-23(30)25(27-24(28)31)13-4-1-5-14-25/h2-3,6-11H,1,4-5,12-15,17H2,(H,27,31)
InChIKeyOOZUUIGMINGQAF-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.91
Rot. Bonds6

About [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 31146910) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
PubChem CID31146910
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C25H25N3O4/c26-16-20-6-2-3-7-21(20)19-10-8-18(9-11-19)17-32-22(29)12-15-28-23(30)25(27-24(28)31)13-4-1-5-14-25/h2-3,6-11H,1,4-5,12-15,17H2,(H,27,31)
InChIKeyOOZUUIGMINGQAF-UHFFFAOYSA-N
XLogP3.91
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (CID 31146910) is [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is N#Cc1ccccc1-c1ccc(COC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is OOZUUIGMINGQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c26-16-20-6-2-3-7-21(20)19-10-8-18(9-11-19)17-32-22(29)12-15-28-23(30)25(27-24(28)31)13-4-1-5-14-25/h2-3,6-11H,1,4-5,12-15,17H2,(H,27,31).
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 431.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 31146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).