[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C18H22N4O3 — CID 133129004

IUPAC[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)Cc3cnccn3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-21(10-14-9-19-7-8-20-14)16-11-22(12-17(16)23)18(24)13-3-5-15(25-2)6-4-13/h3-9,16-17,23H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyOPWZEYYMBQLSBJ-IAGOWNOFSA-N
MW342.40 g/mol
LogP0.80
Rot. Bonds5

About [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 133129004) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID133129004
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)Cc3cnccn3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-21(10-14-9-19-7-8-20-14)16-11-22(12-17(16)23)18(24)13-3-5-15(25-2)6-4-13/h3-9,16-17,23H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyOPWZEYYMBQLSBJ-IAGOWNOFSA-N
XLogP0.80
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 45221109
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74229897
[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
(4-methoxyphenyl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124969089
(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
CID 46995521
(4-methoxyphenyl)-(4-pyrazin-2-yloxypiperidin-1-yl)methanone
CID 90558989
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 79410918
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 134709698

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 133129004) is [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)Cc3cnccn3)C2)cc1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is OPWZEYYMBQLSBJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(10-14-9-19-7-8-20-14)16-11-22(12-17(16)23)18(24)13-3-5-15(25-2)6-4-13/h3-9,16-17,23H,10-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 342.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 133129004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).