(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C24H36N3O4+ — CID 11944302

IUPAC(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C24H35N3O4/c1-16-12-23(2,3)14-24(13-16)21(28)27(22(29)25-24)15-26-10-6-7-19(26)18-11-17(30-4)8-9-20(18)31-5/h8-9,11,16,19H,6-7,10,12-15H2,1-5H3,(H,25,29)/p+1/t16-,19+,24-/m0/s1
InChIKeyHOHBDUQEQNDIOL-WVCKHHOPSA-O
MW430.57 g/mol
LogP2.52
Rot. Bonds5

About (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 11944302) has the molecular formula C24H36N3O4+ and a molecular weight of 430.57 g/mol. Its IUPAC name is (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID11944302
Molecular FormulaC24H36N3O4+
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1
InChIInChI=1S/C24H35N3O4/c1-16-12-23(2,3)14-24(13-16)21(28)27(22(29)25-24)15-26-10-6-7-19(26)18-11-17(30-4)8-9-20(18)31-5/h8-9,11,16,19H,6-7,10,12-15H2,1-5H3,(H,25,29)/p+1/t16-,19+,24-/m0/s1
InChIKeyHOHBDUQEQNDIOL-WVCKHHOPSA-O
XLogP2.52
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
N-(2,4-dimethoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579563
N-(2,4-dimethoxyphenyl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579558
(5R,9R)-3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673238
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
(4-methoxy-2-nitrophenyl) 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55340595
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 11944302) is (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1.
What is the InChIKey of (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is HOHBDUQEQNDIOL-WVCKHHOPSA-O. The full InChI is InChI=1S/C24H35N3O4/c1-16-12-23(2,3)14-24(13-16)21(28)27(22(29)25-24)15-26-10-6-7-19(26)18-11-17(30-4)8-9-20(18)31-5/h8-9,11,16,19H,6-7,10,12-15H2,1-5H3,(H,25,29)/p+1/t16-,19+,24-/m0/s1.
What are the key properties of (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 430.57 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11944302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).