3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

C21H30N4O3 — CID 171080818

IUPAC3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCC(C)CN1C(c2ccccc2)C(C)(C#N)CC12CNC2=O.NC(=O)CCO
InChIInChI=1S/C18H23N3O.C3H7NO2/c1-13(2)9-21-15(14-7-5-4-6-8-14)17(3,11-19)10-18(21)12-20-16(18)22;4-3(6)1-2-5/h4-8,13,15H,9-10,12H2,1-3H3,(H,20,22);5H,1-2H2,(H2,4,6)
InChIKeyFSPGBHIEKARIAC-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.34
Rot. Bonds5

About 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (PubChem CID 171080818) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.

Molecular Properties

Compound Name3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
PubChem CID171080818
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCC(C)CN1C(c2ccccc2)C(C)(C#N)CC12CNC2=O.NC(=O)CCO
InChIInChI=1S/C18H23N3O.C3H7NO2/c1-13(2)9-21-15(14-7-5-4-6-8-14)17(3,11-19)10-18(21)12-20-16(18)22;4-3(6)1-2-5/h4-8,13,15H,9-10,12H2,1-3H3,(H,20,22);5H,1-2H2,(H2,4,6)
InChIKeyFSPGBHIEKARIAC-UHFFFAOYSA-N
XLogP1.34
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080551
(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide
CID 171080682
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
(1R,3R,4R,7R)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440154
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551536
2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
CID 70288845
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 102106518
(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672324
(2R)-2-amino-4-methyl-2-(4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)pentanamide
CID 68605876
2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile
CID 122496607
3-[(3-cyano-3-phenylcyclobutyl)amino]propanamide
CID 64905863

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The IUPAC name of 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (CID 171080818) is 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.
What is the SMILES notation for 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The canonical SMILES for 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is CC(C)CN1C(c2ccccc2)C(C)(C#N)CC12CNC2=O.NC(=O)CCO.
What is the InChIKey of 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The InChIKey is FSPGBHIEKARIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C3H7NO2/c1-13(2)9-21-15(14-7-5-4-6-8-14)17(3,11-19)10-18(21)12-20-16(18)22;4-3(6)1-2-5/h4-8,13,15H,9-10,12H2,1-3H3,(H,20,22);5H,1-2H2,(H2,4,6).
What are the key properties of 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile has a molecular weight of 386.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is sourced from PubChem (CID 171080818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).