(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H28N2O4 — CID 97188282

IUPAC(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCCCc1ccccc1)CC2
InChIInChI=1S/C21H28N2O4/c1-22-19(25)15-17(20(26)27)21(22)11-13-23(14-12-21)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyAYJFVKKABLLBFN-QGZVFWFLSA-N
MW372.47 g/mol
LogP2.32
Rot. Bonds6

About (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97188282) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97188282
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCCCc1ccccc1)CC2
InChIInChI=1S/C21H28N2O4/c1-22-19(25)15-17(20(26)27)21(22)11-13-23(14-12-21)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyAYJFVKKABLLBFN-QGZVFWFLSA-N
XLogP2.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72844884
1-methyl-2-oxo-8-(3-pyridin-3-ylpropanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72861938
(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190781
8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72856512
8-[2-(dimethylamino)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72841504
8-(1-benzylpiperidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886032
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97208323
1-methyl-2-oxo-8-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72905356
(3R)-8-(5-phenylpentanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97145994

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97188282) is (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCCCc1ccccc1)CC2.
What is the InChIKey of (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is AYJFVKKABLLBFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-22-19(25)15-17(20(26)27)21(22)11-13-23(14-12-21)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97188282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).