3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C20H30N2O3 — CID 95303102

IUPAC3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)cc1OC
InChIInChI=1S/C20H30N2O3/c1-21-12-4-6-16(21)17-7-5-13-22(17)20(23)11-9-15-8-10-18(24-2)19(14-15)25-3/h8,10,14,16-17H,4-7,9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyILUYLINMIIJQDA-SJORKVTESA-N
MW346.47 g/mol
LogP2.72
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95303102) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95303102
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)cc1OC
InChIInChI=1S/C20H30N2O3/c1-21-12-4-6-16(21)17-7-5-13-22(17)20(23)11-9-15-8-10-18(24-2)19(14-15)25-3/h8,10,14,16-17H,4-7,9,11-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyILUYLINMIIJQDA-SJORKVTESA-N
XLogP2.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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CID 119651867
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1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
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CID 108534070
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95303102) is 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H]2[C@H]2CCCN2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ILUYLINMIIJQDA-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21-12-4-6-16(21)17-7-5-13-22(17)20(23)11-9-15-8-10-18(24-2)19(14-15)25-3/h8,10,14,16-17H,4-7,9,11-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95303102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).