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

C24H29NO4 — CID 51930180

IUPAC1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C24H29NO4/c1-16-7-8-17(2)19(14-16)21(26)10-12-24(27)25-13-5-6-20(25)18-9-11-22(28-3)23(15-18)29-4/h7-9,11,14-15,20H,5-6,10,12-13H2,1-4H3/t20-/m0/s1
InChIKeyOVRUZVFPUOORHL-FQEVSTJZSA-N
MW395.50 g/mol
LogP4.65
Rot. Bonds7

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

1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione (PubChem CID 51930180) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
PubChem CID51930180
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C24H29NO4/c1-16-7-8-17(2)19(14-16)21(26)10-12-24(27)25-13-5-6-20(25)18-9-11-22(28-3)23(15-18)29-4/h7-9,11,14-15,20H,5-6,10,12-13H2,1-4H3/t20-/m0/s1
InChIKeyOVRUZVFPUOORHL-FQEVSTJZSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione (CID 51930180) is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione is COc1ccc([C@@H]2CCCN2C(=O)CCC(=O)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The InChIKey is OVRUZVFPUOORHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29NO4/c1-16-7-8-17(2)19(14-16)21(26)10-12-24(27)25-13-5-6-20(25)18-9-11-22(28-3)23(15-18)29-4/h7-9,11,14-15,20H,5-6,10,12-13H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione has a molecular weight of 395.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 51930180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).