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

C23H33N5O3 — CID 31288417

IUPAC(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccncc3)CC1)C2=O
InChIInChI=1S/C23H33N5O3/c1-17-12-22(2,3)16-23(13-17)20(30)28(21(31)25-23)15-19(29)27-10-8-26(9-11-27)14-18-4-6-24-7-5-18/h4-7,17H,8-16H2,1-3H3,(H,25,31)/t17-,23+/m1/s1
InChIKeyNOHZOGBJXRYYRJ-HXOBKFHXSA-N
MW427.55 g/mol
LogP1.86
Rot. Bonds4

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

(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 31288417) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID31288417
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccncc3)CC1)C2=O
InChIInChI=1S/C23H33N5O3/c1-17-12-22(2,3)16-23(13-17)20(30)28(21(31)25-23)15-19(29)27-10-8-26(9-11-27)14-18-4-6-24-7-5-18/h4-7,17H,8-16H2,1-3H3,(H,25,31)/t17-,23+/m1/s1
InChIKeyNOHZOGBJXRYYRJ-HXOBKFHXSA-N
XLogP1.86
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46663950
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46448031
N-(pyridin-4-ylmethyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 40713787
N-(2,3-dimethylphenyl)-2-[4-[2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]piperazin-1-yl]acetamide
CID 41183692
1-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354071
(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 95167786
3-[2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55464839
(5R,9S)-7,7,9-trimethyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525417
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 146124165
1-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355875
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
(5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 97091250

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 31288417) is (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccncc3)CC1)C2=O.
What is the InChIKey of (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is NOHZOGBJXRYYRJ-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17-12-22(2,3)16-23(13-17)20(30)28(21(31)25-23)15-19(29)27-10-8-26(9-11-27)14-18-4-6-24-7-5-18/h4-7,17H,8-16H2,1-3H3,(H,25,31)/t17-,23+/m1/s1.
What are the key properties of (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 427.55 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31288417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).