3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C22H32N3O4+ — CID 9285479

IUPAC3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@H]2CCC[NH+]2CN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-15-8-10-22(11-9-15)20(26)25(21(27)23-22)14-24-12-4-5-18(24)17-7-6-16(28-2)13-19(17)29-3/h6-7,13,15,18H,4-5,8-12,14H2,1-3H3,(H,23,27)/p+1/t15?,18-,22?/m1/s1
InChIKeyJEIWHUQEVQSMLO-GXPWMBGSSA-O
MW402.52 g/mol
LogP1.88
Rot. Bonds5

About 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9285479) has the molecular formula C22H32N3O4+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9285479
Molecular FormulaC22H32N3O4+
Molecular Weight402.52 g/mol
Exact Mass402.24
IUPAC Name3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@H]2CCC[NH+]2CN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-15-8-10-22(11-9-15)20(26)25(21(27)23-22)14-24-12-4-5-18(24)17-7-6-16(28-2)13-19(17)29-3/h6-7,13,15,18H,4-5,8-12,14H2,1-3H3,(H,23,27)/p+1/t15?,18-,22?/m1/s1
InChIKeyJEIWHUQEVQSMLO-GXPWMBGSSA-O
XLogP1.88
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.88
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-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
(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
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
3-[(2,5-dimethoxyphenyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9401459
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171329
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320266
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 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) is 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc([C@H]2CCC[NH+]2CN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1.
What is the InChIKey of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is JEIWHUQEVQSMLO-GXPWMBGSSA-O. The full InChI is InChI=1S/C22H31N3O4/c1-15-8-10-22(11-9-15)20(26)25(21(27)23-22)14-24-12-4-5-18(24)17-7-6-16(28-2)13-19(17)29-3/h6-7,13,15,18H,4-5,8-12,14H2,1-3H3,(H,23,27)/p+1/t15?,18-,22?/m1/s1.
What are the key properties of 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9285479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).