[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C26H27N3O4 — CID 41169686

IUPAC[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O
InChIInChI=1S/C26H27N3O4/c1-17-12-25(2,3)16-26(13-17)23(31)29(24(32)28-26)15-22(30)33-21-10-8-20(9-11-21)19-6-4-18(14-27)5-7-19/h4-11,17H,12-13,15-16H2,1-3H3,(H,28,32)/t17-,26+/m1/s1
InChIKeyXATLABYRRMJJGJ-QUGAMOGWSA-N
MW445.52 g/mol
LogP4.27
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 41169686) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID41169686
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O
InChIInChI=1S/C26H27N3O4/c1-17-12-25(2,3)16-26(13-17)23(31)29(24(32)28-26)15-22(30)33-21-10-8-20(9-11-21)19-6-4-18(14-27)5-7-19/h4-11,17H,12-13,15-16H2,1-3H3,(H,28,32)/t17-,26+/m1/s1
InChIKeyXATLABYRRMJJGJ-QUGAMOGWSA-N
XLogP4.27
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651944
2-(4-fluorophenoxy)ethyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651688
2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651672
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24524058
(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55340595
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
N-methoxy-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43010885
2-(3-methylphenoxy)ethyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651677
N-[(3-cyanophenyl)methyl]-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55579678
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 41169686) is [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is XATLABYRRMJJGJ-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-12-25(2,3)16-26(13-17)23(31)29(24(32)28-26)15-22(30)33-21-10-8-20(9-11-21)19-6-4-18(14-27)5-7-19/h4-11,17H,12-13,15-16H2,1-3H3,(H,28,32)/t17-,26+/m1/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 445.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 41169686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).