(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H25N3O4 — CID 8002516

IUPAC(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C21H25N3O4/c1-13-10-20(2,3)12-21(11-13)18(27)24(19(28)22-21)9-8-23-16(25)14-6-4-5-7-15(14)17(23)26/h4-7,13H,8-12H2,1-3H3,(H,22,28)/t13-,21+/m1/s1
InChIKeyDBUAOIQOBQSSOG-ASSNKEHSSA-N
MW383.45 g/mol
LogP2.42
Rot. Bonds3

About (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 8002516) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID8002516
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C21H25N3O4/c1-13-10-20(2,3)12-21(11-13)18(27)24(19(28)22-21)9-8-23-16(25)14-6-4-5-7-15(14)17(23)26/h4-7,13H,8-12H2,1-3H3,(H,22,28)/t13-,21+/m1/s1
InChIKeyDBUAOIQOBQSSOG-ASSNKEHSSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenoxy)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4855070
N-benzhydryl-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579653
N-(4-methylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2486566
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7942674
N-(2-ethylphenyl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7923789
2-[2-[(4S)-4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]isoindole-1,3-dione
CID 2583395
N-[2-(2-fluorophenyl)ethyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51177061
N-[(2-fluorophenyl)methyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24982653
(5R,9S)-7,7,9-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7830866
N-phenyl-N-prop-2-enyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51215239
N-(2-methyl-2-phenylpropyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55612692
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 8002516) is (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCN1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is DBUAOIQOBQSSOG-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-10-20(2,3)12-21(11-13)18(27)24(19(28)22-21)9-8-23-16(25)14-6-4-5-7-15(14)17(23)26/h4-7,13H,8-12H2,1-3H3,(H,22,28)/t13-,21+/m1/s1.
What are the key properties of (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 8002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).