4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

C20H21N3O3 — CID 128999183

IUPAC4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2ccnc(C#N)c2)cc1
InChIInChI=1S/C20H21N3O3/c1-20(25,15-5-7-17(26-2)8-6-15)18-4-3-11-23(18)19(24)14-9-10-22-16(12-14)13-21/h5-10,12,18,25H,3-4,11H2,1-2H3
InChIKeyQTHYCTHPTWBVRK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.47
Rot. Bonds4

About 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 128999183) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID128999183
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2ccnc(C#N)c2)cc1
InChIInChI=1S/C20H21N3O3/c1-20(25,15-5-7-17(26-2)8-6-15)18-4-3-11-23(18)19(24)14-9-10-22-16(12-14)13-21/h5-10,12,18,25H,3-4,11H2,1-2H3
InChIKeyQTHYCTHPTWBVRK-UHFFFAOYSA-N
XLogP2.47
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 154795378
furan-2-yl-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974674
(2-chlorofuran-3-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 129007482
(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128994946
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128974683
(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974712
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 167887230
methyl 1-(2-cyanopyridine-4-carbonyl)piperidine-4-carboxylate
CID 112531668
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
(1R)-1-(4-methoxyphenyl)-1-[(2R)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 100673530
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(2-methoxy-4-pyridinyl)naphthalen-2-yl]methanone
CID 175641852
5-[(2R)-2-tert-butylpyrrolidine-1-carbonyl]-2-fluorobenzonitrile
CID 125142396

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 128999183) is 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is COc1ccc(C(C)(O)C2CCCN2C(=O)c2ccnc(C#N)c2)cc1.
What is the InChIKey of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is QTHYCTHPTWBVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(25,15-5-7-17(26-2)8-6-15)18-4-3-11-23(18)19(24)14-9-10-22-16(12-14)13-21/h5-10,12,18,25H,3-4,11H2,1-2H3.
What are the key properties of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 128999183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).