3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C16H16N4O4 — CID 156564776

IUPAC3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESN#Cc1ccc(CN2C(=O)NC3(CCN(C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C16H16N4O4/c17-9-11-1-3-12(4-2-11)10-20-13(21)16(18-14(20)22)5-7-19(8-6-16)15(23)24/h1-4H,5-8,10H2,(H,18,22)(H,23,24)
InChIKeyROPYFMCINKZPNS-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.12
Rot. Bonds2

About 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 156564776) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID156564776
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESN#Cc1ccc(CN2C(=O)NC3(CCN(C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C16H16N4O4/c17-9-11-1-3-12(4-2-11)10-20-13(21)16(18-14(20)22)5-7-19(8-6-16)15(23)24/h1-4H,5-8,10H2,(H,18,22)(H,23,24)
InChIKeyROPYFMCINKZPNS-UHFFFAOYSA-N
XLogP1.12
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 69206463
8-[2-(4-chlorophenyl)acetyl]-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278745
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 110005115
7-[[4-(hydroxymethyl)phenyl]methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 110005331
3-[(4-methylphenyl)methyl]-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276815
4-[[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55461369
4-[(4-tert-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 82148686
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
8-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109459

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 156564776) is 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is N#Cc1ccc(CN2C(=O)NC3(CCN(C(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is ROPYFMCINKZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c17-9-11-1-3-12(4-2-11)10-20-13(21)16(18-14(20)22)5-7-19(8-6-16)15(23)24/h1-4H,5-8,10H2,(H,18,22)(H,23,24).
What are the key properties of 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 156564776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).