3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C21H23N3O3 — CID 18441745

IUPAC3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1
InChIInChI=1S/C21H23N3O3/c25-19-21(11-13-22(14-12-21)20(26)27)24(18-9-5-2-6-10-18)16-23(19)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,26,27)
InChIKeyBAUGFSXCRMVJLO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.01
Rot. Bonds3

About 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 18441745) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID18441745
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1
InChIInChI=1S/C21H23N3O3/c25-19-21(11-13-22(14-12-21)20(26)27)24(18-9-5-2-6-10-18)16-23(19)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,26,27)
InChIKeyBAUGFSXCRMVJLO-UHFFFAOYSA-N
XLogP3.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 134540467
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 134540533
3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 20814893
3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 20814895
tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046704
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
3-(2-morpholin-4-yl-2-oxoethyl)-1-phenyl-8-(3-phenylpropanoyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 24717213
3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58046666
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
N-benzyl-2-[8-(2-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4058555
8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-3-ethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 70661815
4-[3-[[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
CID 126663036

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 18441745) is 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1.
What is the InChIKey of 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is BAUGFSXCRMVJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-19-21(11-13-22(14-12-21)20(26)27)24(18-9-5-2-6-10-18)16-23(19)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,26,27).
What are the key properties of 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 18441745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).