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

C21H29N3O4 — CID 9285506

IUPAC3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@@H]2CCCN2CN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C21H29N3O4/c1-27-15-8-9-16(18(13-15)28-2)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)/t17-/m0/s1
InChIKeyGJFPOWFPDOOMQL-KRWDZBQOSA-N
MW387.48 g/mol
LogP3.05
Rot. Bonds5

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

3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9285506) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9285506
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc([C@@H]2CCCN2CN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C21H29N3O4/c1-27-15-8-9-16(18(13-15)28-2)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)/t17-/m0/s1
InChIKeyGJFPOWFPDOOMQL-KRWDZBQOSA-N
XLogP3.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.05
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

1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
(5S)-5-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 26008911
3-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324578
1-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-ethylindole-2,3-dione
CID 9285618
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-ylindole-2,3-dione
CID 9285476
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
CID 9285400
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
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9285506) is 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc([C@@H]2CCCN2CN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1.
What is the InChIKey of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is GJFPOWFPDOOMQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-27-15-8-9-16(18(13-15)28-2)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)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9285506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).