3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C23H31N3O5 — CID 33149798

IUPAC3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1OC
InChIInChI=1S/C23H31N3O5/c1-30-18-10-9-16(15-19(18)31-2)17-7-5-13-25(17)20(27)8-6-14-26-21(28)23(24-22(26)29)11-3-4-12-23/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyZIOZMVHBVYDYSE-KRWDZBQOSA-N
MW429.52 g/mol
LogP3.01
Rot. Bonds7

About 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 33149798) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID33149798
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1OC
InChIInChI=1S/C23H31N3O5/c1-30-18-10-9-16(15-19(18)31-2)17-7-5-13-25(17)20(27)8-6-14-26-21(28)23(24-22(26)29)11-3-4-12-23/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyZIOZMVHBVYDYSE-KRWDZBQOSA-N
XLogP3.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97007106
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
3-[3-oxo-3-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 56808494
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
3-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17417633
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
5,5-dimethyl-3-[4-oxo-4-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]butyl]imidazolidine-2,4-dione
CID 94117692
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 33149798) is 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is COc1ccc([C@@H]2CCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1OC.
What is the InChIKey of 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is ZIOZMVHBVYDYSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-30-18-10-9-16(15-19(18)31-2)17-7-5-13-25(17)20(27)8-6-14-26-21(28)23(24-22(26)29)11-3-4-12-23/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,24,29)/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 33149798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).