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

C20H19N3O2 — CID 134697461

IUPAC[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C20H19N3O2/c24-19-13-23(12-15(19)10-16-11-21-8-9-22-16)20(25)18-7-3-5-14-4-1-2-6-17(14)18/h1-9,11,15,19,24H,10,12-13H2/t15-,19-/m1/s1
InChIKeyLQCXNMWTRRYPFJ-DNVCBOLYSA-N
MW333.39 g/mol
LogP2.31
Rot. Bonds3

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

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 134697461) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID134697461
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C20H19N3O2/c24-19-13-23(12-15(19)10-16-11-21-8-9-22-16)20(25)18-7-3-5-14-4-1-2-6-17(14)18/h1-9,11,15,19,24H,10,12-13H2/t15-,19-/m1/s1
InChIKeyLQCXNMWTRRYPFJ-DNVCBOLYSA-N
XLogP2.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 134711872
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 135095745
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 134705378
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 155506731
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
(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
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827
naphthalen-1-yl-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636125

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 134697461) is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is LQCXNMWTRRYPFJ-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-19-13-23(12-15(19)10-16-11-21-8-9-22-16)20(25)18-7-3-5-14-4-1-2-6-17(14)18/h1-9,11,15,19,24H,10,12-13H2/t15-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 333.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 134697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).