[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone

C20H20N4O3 — CID 134711872

IUPAC[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)c2ccccc2n1
InChIInChI=1S/C20H20N4O3/c1-27-19-9-16(15-4-2-3-5-17(15)23-19)20(26)24-11-13(18(25)12-24)8-14-10-21-6-7-22-14/h2-7,9-10,13,18,25H,8,11-12H2,1H3/t13-,18-/m1/s1
InChIKeyKJKRITJKSGUUSO-FZKQIMNGSA-N
MW364.41 g/mol
LogP1.71
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone (PubChem CID 134711872) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
PubChem CID134711872
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)c2ccccc2n1
InChIInChI=1S/C20H20N4O3/c1-27-19-9-16(15-4-2-3-5-17(15)23-19)20(26)24-11-13(18(25)12-24)8-14-10-21-6-7-22-14/h2-7,9-10,13,18,25H,8,11-12H2,1H3/t13-,18-/m1/s1
InChIKeyKJKRITJKSGUUSO-FZKQIMNGSA-N
XLogP1.71
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone with MolForge

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Related Compounds

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461
(2-methoxyquinolin-4-yl)-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 119068199
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 135095745
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 155506731
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134712291
(4-cyclopropyl-6-methyl-1,4-diazepan-1-yl)-(2-methoxyquinolin-4-yl)methanone
CID 136553897
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
(1,5-dimethylpyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700217
(2-methoxyquinolin-4-yl)-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 177077672
[(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 [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone (CID 134711872) is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone is COc1cc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)c2ccccc2n1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone?
The InChIKey is KJKRITJKSGUUSO-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-19-9-16(15-4-2-3-5-17(15)23-19)20(26)24-11-13(18(25)12-24)8-14-10-21-6-7-22-14/h2-7,9-10,13,18,25H,8,11-12H2,1H3/t13-,18-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone?
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone has a molecular weight of 364.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone is sourced from PubChem (CID 134711872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).