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

C21H30N3O4+ — CID 9285285

IUPAC3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)c1
InChIInChI=1S/C21H29N3O4/c1-27-15-8-9-18(28-2)16(13-15)17-7-6-12-23(17)14-24-19(25)21(22-20(24)26)10-4-3-5-11-21/h8-9,13,17H,3-7,10-12,14H2,1-2H3,(H,22,26)/p+1/t17-/m1/s1
InChIKeyICAXFPJYILSSPM-QGZVFWFLSA-O
MW388.49 g/mol
LogP1.64
Rot. Bonds5

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

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9285285) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9285285
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Name3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)c1
InChIInChI=1S/C21H29N3O4/c1-27-15-8-9-18(28-2)16(13-15)17-7-6-12-23(17)14-24-19(25)21(22-20(24)26)10-4-3-5-11-21/h8-9,13,17H,3-7,10-12,14H2,1-2H3,(H,22,26)/p+1/t17-/m1/s1
InChIKeyICAXFPJYILSSPM-QGZVFWFLSA-O
XLogP1.64
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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,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
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
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
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
3-[(2,5-dimethoxyphenyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9401459
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9285285) is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)NC3(CCCCC3)C2=O)c1.
What is the InChIKey of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is ICAXFPJYILSSPM-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-27-15-8-9-18(28-2)16(13-15)17-7-6-12-23(17)14-24-19(25)21(22-20(24)26)10-4-3-5-11-21/h8-9,13,17H,3-7,10-12,14H2,1-2H3,(H,22,26)/p+1/t17-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 388.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9285285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).