[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone

C21H21N5O3 — CID 92563175

IUPAC[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cnc(-c2nnc([C@H]3CCN(C(=O)[C@H]4OCCc5ccccc54)C3)o2)cn1
InChIInChI=1S/C21H21N5O3/c1-13-10-23-17(11-22-13)20-25-24-19(29-20)15-6-8-26(12-15)21(27)18-16-5-3-2-4-14(16)7-9-28-18/h2-5,10-11,15,18H,6-9,12H2,1H3/t15-,18-/m0/s1
InChIKeyCTXSABPMBYAYOZ-YJBOKZPZSA-N
MW391.43 g/mol
LogP2.46
Rot. Bonds3

About [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone

[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 92563175) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID92563175
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cnc(-c2nnc([C@H]3CCN(C(=O)[C@H]4OCCc5ccccc54)C3)o2)cn1
InChIInChI=1S/C21H21N5O3/c1-13-10-23-17(11-22-13)20-25-24-19(29-20)15-6-8-26(12-15)21(27)18-16-5-3-2-4-14(16)7-9-28-18/h2-5,10-11,15,18H,6-9,12H2,1H3/t15-,18-/m0/s1
InChIKeyCTXSABPMBYAYOZ-YJBOKZPZSA-N
XLogP2.46
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-[(3R)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-2-[(2S)-oxan-2-yl]ethanone
CID 92563176
[4-[(dimethylamino)methyl]phenyl]-[(3R)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 92563190
(4-methyl-1H-indol-2-yl)-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 92561706
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 63594980
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110236030
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257497
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazole
CID 110236060
3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 122259530

Frequently Asked Questions

What is the IUPAC name of [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone (CID 92563175) is [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cnc(-c2nnc([C@H]3CCN(C(=O)[C@H]4OCCc5ccccc54)C3)o2)cn1.
What is the InChIKey of [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CTXSABPMBYAYOZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-10-23-17(11-22-13)20-25-24-19(29-20)15-6-8-26(12-15)21(27)18-16-5-3-2-4-14(16)7-9-28-18/h2-5,10-11,15,18H,6-9,12H2,1H3/t15-,18-/m0/s1.
What are the key properties of [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone?
[(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 391.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3,4-dihydro-1H-isochromen-1-yl]-[(3S)-3-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92563175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).