2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

C22H23N5O2 — CID 131951057

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC[C@H]1c1nc(-c2ccncc2)no1
InChIInChI=1S/C22H23N5O2/c28-20(15-26-13-9-16-4-1-2-5-18(16)14-26)27-12-3-6-19(27)22-24-21(25-29-22)17-7-10-23-11-8-17/h1-2,4-5,7-8,10-11,19H,3,6,9,12-15H2/t19-/m0/s1
InChIKeyFOJAZBRYKYMRLO-IBGZPJMESA-N
MW389.46 g/mol
LogP2.85
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 131951057) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID131951057
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC[C@H]1c1nc(-c2ccncc2)no1
InChIInChI=1S/C22H23N5O2/c28-20(15-26-13-9-16-4-1-2-5-18(16)14-26)27-12-3-6-19(27)22-24-21(25-29-22)17-7-10-23-11-8-17/h1-2,4-5,7-8,10-11,19H,3,6,9,12-15H2/t19-/m0/s1
InChIKeyFOJAZBRYKYMRLO-IBGZPJMESA-N
XLogP2.85
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]ethanone
CID 46956752
2-indazol-1-yl-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 29026030
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
3-[2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 70726934
4-pyrazol-1-yl-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 135116483
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
1-[2-oxo-2-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl]piperidin-2-one
CID 96580102
1-[(2R)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 95110773
1-[2-oxo-2-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl]pyrimidin-2-one
CID 97118253
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
2-(2-chlorophenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 98042141
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (CID 131951057) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCc2ccccc2C1)N1CCC[C@H]1c1nc(-c2ccncc2)no1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is FOJAZBRYKYMRLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O2/c28-20(15-26-13-9-16-4-1-2-5-18(16)14-26)27-12-3-6-19(27)22-24-21(25-29-22)17-7-10-23-11-8-17/h1-2,4-5,7-8,10-11,19H,3,6,9,12-15H2/t19-/m0/s1.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 389.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 131951057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).