3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione

C17H23N3O4 — CID 9285400

IUPAC3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)CCNC2=O)c1
InChIInChI=1S/C17H23N3O4/c1-23-12-5-6-15(24-2)13(10-12)14-4-3-9-19(14)11-20-16(21)7-8-18-17(20)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyFTAKBZBYFNPDFK-AWEZNQCLSA-N
MW333.39 g/mol
LogP1.74
Rot. Bonds5

About 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione

3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 9285400) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID9285400
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)CCNC2=O)c1
InChIInChI=1S/C17H23N3O4/c1-23-12-5-6-15(24-2)13(10-12)14-4-3-9-19(14)11-20-16(21)7-8-18-17(20)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyFTAKBZBYFNPDFK-AWEZNQCLSA-N
XLogP1.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9285424
4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 25360535
(5S)-5-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 26008911
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylacetamide
CID 8834006
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-prop-2-ynylacetamide
CID 8833875
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
N-(cyclopentylcarbamoyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46671211
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
1-[(2S)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanoyl]imidazolidin-2-one
CID 11933997

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione (CID 9285400) is 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione is COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)CCNC2=O)c1.
What is the InChIKey of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is FTAKBZBYFNPDFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-23-12-5-6-15(24-2)13(10-12)14-4-3-9-19(14)11-20-16(21)7-8-18-17(20)22/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione?
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 333.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 9285400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).